Spitzer mid-infrared spectra of cool-core galaxy clusters

NARCIS (Netherlands)

de Messières, G.E.; O'Connell, R.W.; McNamara, B.R.; Donahue, M.; Nulsen, P.E.J.; Voit, G.M.; Wise, M.W.; Smith, B.; Higdon, J.; Higdon, S.; Bastian, N.

2010-01-01

We have obtained mid-infrared spectra of nine cool-core galaxy clusters with the Infrared Spectrograph aboard the Spitzer Space Telescope. X-ray, ultraviolet and optical observations have demonstrated that each of these clusters hosts a cooling flow which seems to be fueling vigorous star formation

Emission from water vapor and absorption from other gases at 5-7.5 μm in Spitzer-IRS Spectra Of Protoplanetary Disks

Energy Technology Data Exchange (ETDEWEB)

Sargent, B. A. [Center for Imaging Science and Laboratory for Multiwavelength Astrophysics, Rochester Institute of Technology, 54 Lomb Memorial Drive, Rochester, NY 14623 (United States); Forrest, W.; Watson, Dan M.; Kim, K. H.; Richter, I.; Tayrien, C. [Department of Physics and Astronomy, University of Rochester, Rochester, NY 14627 (United States); D' Alessio, P.; Calvet, N. [Department of Astronomy, The University of Michigan, 500 Church Street, 830 Dennison Building, Ann Arbor, MI 48109 (United States); Furlan, E. [National Optical Astronomy Observatory, 950 North Cherry Avenue, Tucson, AZ 85719 (United States); Green, J. [Department of Astronomy, University of Texas, 1 University Station, Austin, TX 78712 (United States); Pontoppidan, K., E-mail: baspci@rit.edu [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States)

2014-09-10

We present spectra of 13 T Tauri stars in the Taurus-Auriga star-forming region showing emission in Spitzer Space Telescope Infrared Spectrograph 5-7.5 μm spectra from water vapor and absorption from other gases in these stars' protoplanetary disks. Seven stars' spectra show an emission feature at 6.6 μm due to the ν{sub 2} = 1-0 bending mode of water vapor, with the shape of the spectrum suggesting water vapor temperatures >500 K, though some of these spectra also show indications of an absorption band, likely from another molecule. This water vapor emission contrasts with the absorption from warm water vapor seen in the spectrum of the FU Orionis star V1057 Cyg. The other 6 of the 13 stars have spectra showing a strong absorption band, peaking in strength at 5.6-5.7 μm, which for some is consistent with gaseous formaldehyde (H{sub 2}CO) and for others is consistent with gaseous formic acid (HCOOH). There are indications that some of these six stars may also have weak water vapor emission. Modeling of these stars' spectra suggests these gases are present in the inner few AU of their host disks, consistent with recent studies of infrared spectra showing gas in protoplanetary disks.

2DCOS and PCMW2D analysis of FT-IR/ATR spectra measured at variable temperatures on-line to a polyurethane polymerization

Science.gov (United States)

Schuchardt, Patrick; Unger, Miriam; Siesler, Heinz W.

2018-01-01

In the present communication the potential of 2DCOS analysis and the spin-off technique perturbation-correlation moving window 2D (PCMW2D) analysis is illustrated with reference to spectroscopic changes observed in a data set recorded by in-line fiber-coupled FT-IR spectroscopy in the attenuated total reflection (ATR) mode during a polyurethane solution polymerization at different temperatures. In view of the chemical functionalities involved, hydrogen bonding plays an important role in this polymerization reaction. Based on the 2DCOS and PCMW2D analysis, the sequence of hydrogen bonding changes accompanying the progress of polymerization and precipitation of solid polymer can be determined. Complementary to the kinetic data derived from the original variable-temperature spectra in a previous publication the results provide a more detailed picture of the investigated solution polymerization.

ELEMENTAL ABUNDANCES IN THE EJECTA OF OLD CLASSICAL NOVAE FROM LATE-EPOCH SPITZER SPECTRA

International Nuclear Information System (INIS)

Helton, L. Andrew; Vacca, William D.; Gehrz, Robert D.; Woodward, Charles E.; Shenoy, Dinesh P.; Wagner, R. Mark; Evans, Aneurin; Krautter, Joachim; Schwarz, Greg J.; Starrfield, Sumner

2012-01-01

We present Spitzer Space Telescope mid-infrared IRS spectra, supplemented by ground-based optical observations, of the classical novae V1974 Cyg, V382 Vel, and V1494 Aql more than 11, 8, and 4 years after outburst, respectively. The spectra are dominated by forbidden emission from neon and oxygen, though in some cases, there are weak signatures of magnesium, sulfur, and argon. We investigate the geometry and distribution of the late time ejecta by examination of the emission line profiles. Using nebular analysis in the low-density regime, we estimate lower limits on the abundances in these novae. In V1974 Cyg and V382 Vel, our observations confirm the abundance estimates presented by other authors and support the claims that these eruptions occurred on ONe white dwarfs (WDs). We report the first detection of neon emission in V1494 Aql and show that the system most likely contains a CO WD.

ELEMENTAL ABUNDANCES IN THE EJECTA OF OLD CLASSICAL NOVAE FROM LATE-EPOCH SPITZER SPECTRA

Energy Technology Data Exchange (ETDEWEB)

Helton, L. Andrew; Vacca, William D. [SOFIA Science Center, USRA, NASA Ames Research Center, M.S. N232-11, Moffett Field, CA 94035 (United States); Gehrz, Robert D.; Woodward, Charles E.; Shenoy, Dinesh P. [Minnesota Institute for Astrophysics, School of Physics and Astronomy, 116 Church Street S.E., University of Minnesota, Minneapolis, MN 55455 (United States); Wagner, R. Mark [Department of Astronomy, The Ohio State University, 140 West 18th Avenue, Columbus, OH 43210 (United States); Evans, Aneurin [Astrophysics Group, Keele University, Keele, Staffordshire ST5 5BG (United Kingdom); Krautter, Joachim [Landessternwarte-Zentrum fuer Astronomie der Universitaet, Koenigstuhl, D-69117 Heidelberg (Germany); Schwarz, Greg J. [American Astronomical Society, 2000 Florida Avenue, NW, Suite 400, Washington, DC 20009 (United States); Starrfield, Sumner, E-mail: ahelton@sofia.usra.edu [School of Earth and Space Exploration, Arizona State University, P.O. Box 871404, Tempe, AZ 85287 (United States)

2012-08-10

We present Spitzer Space Telescope mid-infrared IRS spectra, supplemented by ground-based optical observations, of the classical novae V1974 Cyg, V382 Vel, and V1494 Aql more than 11, 8, and 4 years after outburst, respectively. The spectra are dominated by forbidden emission from neon and oxygen, though in some cases, there are weak signatures of magnesium, sulfur, and argon. We investigate the geometry and distribution of the late time ejecta by examination of the emission line profiles. Using nebular analysis in the low-density regime, we estimate lower limits on the abundances in these novae. In V1974 Cyg and V382 Vel, our observations confirm the abundance estimates presented by other authors and support the claims that these eruptions occurred on ONe white dwarfs (WDs). We report the first detection of neon emission in V1494 Aql and show that the system most likely contains a CO WD.

Mineralogy and Thermal Properties of V-Type Asteroid 956 Elisa: Evidence for Diogenitic Material from the Spitzer IRS (5-35 Micrometers) Spectrum

Science.gov (United States)

Lim, Lucy F.; Emery, Joshua P.; Moskovitz, Nicholas A.

2010-01-01

We present the thermal infrared (5-35 micrometer) spectrum of 956 Elisa as measured by the Spitzer Infrared Spectrograph ("IRS"; Houck,1.R. et .11. [20041. Astrophys, 1. SuppL 154, 18-24) together with new ground-based lightcurve data and near-IR spectra. From the visible lightcurve photometry, we determine a rotation period of 16.494 +/- 0.001 h, identify the rotational phase of the Spitzer observations, and estimate the visible absolute magnitude (Hv) at that rotational phase to be 12.58 +/- 0.04. From radiometric analysis of the thermal flux spectrum, we find that at the time of observation 956 Elisa had a projected radius of 5.3 +/- 0.4 km with a visible albedo pv = 0.142+/- 0.022, significantly lower than that of the prototype V-type asteroid, 4 Vesta. (This corresponds to a radius of 5.2 +/- 0.4 km at lightcurve mean.) Analysis with the standard thermal model (STM) results in a sub-solar temperature of 292.3 +/- 2.8 K and beaming parameter eta = 1.16 +/- 0.05. Thermophysical modeling places a lower limit of 20 J m(exp -2)K(exp -1)s(exp -1/2) on the thermal inertia of the asteroid's surface layer (if the surface is very smooth) but more likely values fall between 30 and 150 J m(exp -2)K(exp -1)s(exp -1/2) depending on the sense of rotation. The emissivity spectrum, calculated by dividing the measured thermal flux spectrum by the modeled thermal continuum, exhibits mineralogically interpretable spectral features within the 9-12 micrometer reststrahlen band, the 15-16.5 micrometer Si-O-Si stretching region, and the 16-25 micrometer reststrahlen region that are consistent with pyroxene of diogenitic composition: extant diogenitic pyroxenes fall within the narrow compositional range W0(sub 2+/-1)En(sub 74+/-2)Fs(sub 24+/-1). Spectral deconvolution of the 9-12 micrometer reststrahlen features indicates that up to approximately 20% olivine may also be present, suggesting an olivine-diogenite-like mineralogy. The mid-IR spectrum is inconsistent with non

2D IR spectra of cyanide in water investigated by molecular dynamics simulations

Science.gov (United States)

Lee, Myung Won; Carr, Joshua K.; Göllner, Michael; Hamm, Peter; Meuwly, Markus

2013-01-01

Using classical molecular dynamics simulations, the 2D infrared (IR) spectroscopy of CN− solvated in D2O is investigated. Depending on the force field parametrizations, most of which are based on multipolar interactions for the CN− molecule, the frequency-frequency correlation function and observables computed from it differ. Most notably, models based on multipoles for CN− and TIP3P for water yield quantitatively correct results when compared with experiments. Furthermore, the recent finding that T 1 times are sensitive to the van der Waals ranges on the CN− is confirmed in the present study. For the linear IR spectrum, the best model reproduces the full widths at half maximum almost quantitatively (13.0 cm−1 vs. 14.9 cm−1) if the rotational contribution to the linewidth is included. Without the rotational contribution, the lines are too narrow by about a factor of two, which agrees with Raman and IR experiments. The computed and experimental tilt angles (or nodal slopes) α as a function of the 2D IR waiting time compare favorably with the measured ones and the frequency fluctuation correlation function is invariably found to contain three time scales: a sub-ps, 1 ps, and one on the 10-ps time scale. These time scales are discussed in terms of the structural dynamics of the surrounding solvent and it is found that the longest time scale (≈10 ps) most likely corresponds to solvent exchange between the first and second solvation shell, in agreement with interpretations from nuclear magnetic resonance measurements.

FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 7-chloro-5-(2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one.

Science.gov (United States)

Muthu, S; Prasath, M; Paulraj, E Isac; Balaji, R Arun

2014-01-01

The Fourier Transform infrared and Fourier Transform Raman spectra of 7-chloro-5 (2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one (7C3D4B) were recorded in the regions 4000-400 and 4000-100 cm(-1), respectively. The appropriate theoretical spectrograms for the IR and Raman spectra of the title molecule were also constructed. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational frequencies have been assigned and compared with experimental IR spectra and they supported each other. Stability of the molecule arising from hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond-like weak interaction has been analyzed using natural bond orbital (NBO) analysis by using B3LYP/6-31G(d,p) method. The results show that electron density (ED) in the σ* and π* antibonding orbitals and second-order delocalization energies E(2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The first order hyperpolarizability (βtotal) of this molecular system and related properties (β, μ, and Δα) are calculated using HF/6-31G(d,p) and B3LYP/6-31G(d,p) methods based on the finite-field approach. Copyright © 2013 Elsevier B.V. All rights reserved.

Near IR spectra of symbiotic stars

International Nuclear Information System (INIS)

Andrillat, Y.

1982-01-01

The author reports on recent observations from the near IR spectra of symbiotic stars. The helium and oxygen lines useful for the construction of theoretical models are identified. Observations for cool stars and novae (nebular phase) are outlined and the spectra of specific symbiotic stars between lambdalambda 8000-11000 are presented and discussed. (Auth./C.F.)

Spitzer SAGE-Spec: Near infrared spectroscopy, dust shells, and cool envelopes in extreme Large Magellanic Cloud asymptotic giant branch stars

Energy Technology Data Exchange (ETDEWEB)

Blum, R. D. [NOAO, 950 North Cherry Avenue, Tucson, AZ 85719 (United States); Srinivasan, S.; Kemper, F.; Ling, B. [Academia Sinica, Institute of Astronomy and Astrophysics, 11F of Astronomy-Mathematics Building, NTU/AS, No. 1, Sec. 4, Roosevelt Road, Taipei 10617, Taiwan (China); Volk, K. [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States)

2014-11-01

K-band spectra are presented for a sample of 39 Spitzer Infrared Spectrograph (IRS) SAGE-Spec sources in the Large Magellanic Cloud. The spectra exhibit characteristics in very good agreement with their positions in the near-infrared—Spitzer color-magnitude diagrams and their properties as deduced from the Spitzer IRS spectra. Specifically, the near-infrared spectra show strong atomic and molecular features representative of oxygen-rich and carbon-rich asymptotic giant branch stars, respectively. A small subset of stars was chosen from the luminous and red extreme ''tip'' of the color-magnitude diagram. These objects have properties consistent with dusty envelopes but also cool, carbon-rich ''stellar'' cores. Modest amounts of dust mass loss combine with the stellar spectral energy distribution to make these objects appear extreme in their near-infrared and mid-infrared colors. One object in our sample, HV 915, a known post-asymptotic giant branch star of the RV Tau type, exhibits CO 2.3 μm band head emission consistent with previous work that demonstrates that the object has a circumstellar disk.

Spitzer SAGE-Spec: Near infrared spectroscopy, dust shells, and cool envelopes in extreme Large Magellanic Cloud asymptotic giant branch stars

International Nuclear Information System (INIS)

Blum, R. D.; Srinivasan, S.; Kemper, F.; Ling, B.; Volk, K.

2014-01-01

K-band spectra are presented for a sample of 39 Spitzer Infrared Spectrograph (IRS) SAGE-Spec sources in the Large Magellanic Cloud. The spectra exhibit characteristics in very good agreement with their positions in the near-infrared—Spitzer color-magnitude diagrams and their properties as deduced from the Spitzer IRS spectra. Specifically, the near-infrared spectra show strong atomic and molecular features representative of oxygen-rich and carbon-rich asymptotic giant branch stars, respectively. A small subset of stars was chosen from the luminous and red extreme ''tip'' of the color-magnitude diagram. These objects have properties consistent with dusty envelopes but also cool, carbon-rich ''stellar'' cores. Modest amounts of dust mass loss combine with the stellar spectral energy distribution to make these objects appear extreme in their near-infrared and mid-infrared colors. One object in our sample, HV 915, a known post-asymptotic giant branch star of the RV Tau type, exhibits CO 2.3 μm band head emission consistent with previous work that demonstrates that the object has a circumstellar disk.

Polarised IR-microscope spectra of guanidinium hydrogensulphate single crystal.

Science.gov (United States)

Drozd, M; Baran, J

2006-07-01

Polarised IR-microscope spectra of C(NH(2))(3)*HSO(4) small single crystal samples were measured at room temperature. The spectra are discussed on the basis of oriented gas model approximation and group theory. The stretching nuOH vibration of the hydrogen bond with the Ocdots, three dots, centeredO distance of 2.603A gives characteristic broad AB-type absorption in the IR spectra. The changes of intensity of the AB bands in function of polariser angle are described. Detailed assignments for bands derived from stretching and bending modes of sulphate anions and guanidinium cations were performed. The observed intensities of these bands in polarised infrared spectra were correlated with theoretical calculation of directional cosines of selected transition dipole moments for investigated crystal. The vibrational studies seem to be helpful in understanding of physical and chemical properties of described compound and also in design of new complexes with exactly defined behaviors.

Polarized IR-microscope spectra of guanidinium hydrogenselenate single crystal.

Science.gov (United States)

Drozd, M; Baran, J

2005-10-01

The polarized IR-microscope spectra of C(NH2)3.HSeO4 small single crystal samples were measured at room temperature. The spectra are discussed with the framework of oriented gas model approximation and group theory. The stretching nuOH vibration of the hydrogen bond with the O...O distance of 2.616 A gives characteristic broad AB-type absorption in the IR spectra. The changes of intensity of the AB bands in function of polarizer angle are described. Detailed assignment for bands derived from stretching and bending modes of selenate anions and guanidinium cations were performed. The observed intensities of these bands in polarized infrared spectra were correlated with theoretical calculation of directional cosines of selected transition dipole moments for investigated crystal. The vibrational studies seem to be helpful in understanding of physical and chemical properties of described compound and also in design of new complexes with exactly defined behaviors.

FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular conformational analysis of 2,5-di-tert-butyl-hydroquinone

Science.gov (United States)

Subramanian, N.; Sundaraganesan, N.; Dereli, Ö.; Türkkan, E.

2011-12-01

The purpose of finding conformer among six different possible conformers of 2,5-di-tert-butyl-hydroquinone (DTBHQ), its equilibrium geometry and harmonic wavenumbers were calculated by the B3LYP/6-31G(d,p) method. The infrared and Raman spectra of DTBHQ were recorded in the region 400-4000 cm -1 and 50-3500 cm -1, respectively. In addition, the IR spectra in CCl 4 at various concentrations of DTBHQ are also recorded. The computed vibrational wavenumbers were compared with the IR and Raman experimental data. Computational calculations at B3LYP level with two different basis sets 6-31G(d,p) and 6-311++G(d,p) are also employed in the study of the possible conformer of DTBHQ. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes, calculated using VEDA 4 program. The general agreement between the observed and calculated frequencies was established.

Synthesis of iridacarborane halide complexes [(η-9-SMe2-7,8-C2B9H10)IrX2]2 (X=Cl, Br, I)

International Nuclear Information System (INIS)

Kudinov, A.R.; Perekalin, D.S.; Petrovskij, P.V.

2001-01-01

By interaction between Na[9-SMe 2 -7,8-C 2 B 9 H 10 ] and [(Cod)IrCl] 2 (Cod - cycloocta-1,5-diene) iridium complex (η-9-SMe 2 -7,8-C 2 B 9 H 10 )Ir(Cod), which under the action of anhydrous hydrohalogenic acids HX (X=Cl, Br, I) yields iridacarborane halide complexes [(η-9-SMe 2 -7,8-C 2 B 9 H 10 )IrX 2 ] 2 , being analogs of cyclopentadienyl complexes [(C 5 Me 5 )IrX 2 ] 2 . The complexes prepared were characterized on the basis of data of elementary analysis and 1 H, 11 B NMR spectra [ru

Rapid identification of Pterocarpus santalinus and Dalbergia louvelii by FTIR and 2D correlation IR spectroscopy

Science.gov (United States)

Zhang, Fang-Da; Xu, Chang-Hua; Li, Ming-Yu; Huang, An-Min; Sun, Su-Qin

2014-07-01

Since Pterocarpus santalinus and Dalbergia louvelii, which are of precious Rosewood, are very similar in their appearance and anatomy characteristics, cheaper Hongmu D. louvelii is often illegally used to impersonate valuable P. santalinus, especially in Chinese furniture manufacture. In order to develop a rapid and effective method for easy confused wood furniture differentiation, we applied tri-step identification method, i.e., conventional infrared spectroscopy (FT-IR), second derivative infrared (SD-IR) spectroscopy and two-dimensional correlation infrared (2DCOS-IR) spectroscopy to investigate P. santalinus and D. louvelii furniture. According to FT-IR and SD-IR spectra, it has been found two unconditional stable difference at 848 cm-1 and 700 cm-1 and relative stable differences at 1735 cm-1, 1623 cm-1, 1614 cm-1, 1602 cm-1, 1509 cm-1, 1456 cm-1, 1200 cm-1, 1158 cm-1, 1055 cm-1, 1034 cm-1 and 895 cm-1 between D. louvelii and P. santalinus IR spectra. The stable discrepancy indicates that the category of extractives is different between the two species. Besides, the relative stable differences imply that the content of holocellulose in P. santalinus is more than that of D. louvelii, whereas the quantity of extractives in D. louvelii is higher. Furthermore, evident differences have been observed in their 2DCOS-IR spectra of 1550-1415 cm-1 and 1325-1030 cm-1. P. santalinus has two strong auto-peaks at 1459 cm-1 and 1467 cm-1, three mid-strong auto-peaks at 1518 cm-1, 1089 cm-1 and 1100 cm-1 and five weak auto-peaks at 1432 cm-1, 1437 cm-1, 1046 cm-1, 1056 cm-1 and 1307 cm-1 while D. louvelii has four strong auto-peaks at 1465 cm-1, 1523 cm-1, 1084 cm-1 and 1100 cm-1, four mid-strong auto-peaks at 1430 cm-1, 1499 cm-1, 1505 cm-1 and 1056 cm-1 and two auto-peaks at 1540 cm-1 and 1284 cm-1. This study has proved that FT-IR integrated with 2DCOS-IR could be applicable for precious wood furniture authentication in a direct, rapid and holistic manner.

LOCAL LUMINOUS INFRARED GALAXIES. II. ACTIVE GALACTIC NUCLEUS ACTIVITY FROM SPITZER/INFRARED SPECTROGRAPH SPECTRA

Energy Technology Data Exchange (ETDEWEB)

Alonso-Herrero, Almudena; Pereira-Santaella, Miguel [Centro de Astrobiologia, INTA-CSIC, E-28850 Torrejon de Ardoz, Madrid (Spain); Rieke, George H. [Steward Observatory, University of Arizona, Tucson, AZ 85721 (United States); Rigopoulou, Dimitra [Astrophysics Department, University of Oxford, Oxford OX1 3RH (United Kingdom)

2012-01-01

We quantify the active galactic nucleus (AGN) contribution to the mid-infrared (mid-IR) and the total infrared (IR, 8-1000 {mu}m) emission in a complete volume-limited sample of 53 local luminous infrared galaxies (LIRGs, L{sub IR} = 10{sup 11}-10{sup 12} L{sub Sun }). We decompose the Spitzer Infrared Spectrograph low-resolution 5-38 {mu}m spectra of the LIRGs into AGN and starburst components using clumpy torus models and star-forming galaxy templates, respectively. We find that 50% (25/50) of local LIRGs have an AGN component detected with this method. There is good agreement between these AGN detections through mid-IR spectral decomposition and other AGN indicators, such as the optical spectral class, mid-IR spectral features, and X-ray properties. Taking all the AGN indicators together, the AGN detection rate in the individual nuclei of LIRGs is {approx}62%. The derived AGN bolometric luminosities are in the range L{sub bol}(AGN) = (0.4-50) Multiplication-Sign 10{sup 43} erg s{sup -1}. The AGN bolometric contribution to the IR luminosities of the galaxies is generally small, with 70% of LIRGs having L{sub bol}[AGN]/L{sub IR} {<=} 0.05. Only {approx_equal} 8% of local LIRGs have a significant AGN bolometric contribution L{sub bol}[AGN]/L{sub IR} > 0.25. From the comparison of our results with literature results of ultraluminous infrared galaxies (L{sub IR} = 10{sup 12}-10{sup 13} L{sub Sun }), we confirm that in the local universe the AGN bolometric contribution to the IR luminosity increases with the IR luminosity of the galaxy/system. If we add up the AGN bolometric luminosities we find that AGNs only account for 5%{sub -3%}{sup +8%} of the total IR luminosity produced by local LIRGs (with and without AGN detections). This proves that the bulk of the IR luminosity of local LIRGs is due to star formation activity. Taking the newly determined IR luminosity density of LIRGs in the local universe, we then estimate an AGN IR luminosity density of {Omega}{sup AGN

A SPITZER SURVEY FOR DUST IN TYPE IIn SUPERNOVAE

International Nuclear Information System (INIS)

Fox, Ori D.; Chevalier, Roger A.; Skrutskie, Michael F.; Soderberg, Alicia M.; Filippenko, Alexei V.; Ganeshalingam, Mohan; Silverman, Jeffrey M.; Smith, Nathan; Steele, Thea N.

2011-01-01

Recent observations suggest that Type IIn supernovae (SNe IIn) may exhibit late-time (>100 days) infrared (IR) emission from warm dust more than other types of core-collapse SNe. Mid-IR observations, which span the peak of the thermal spectral energy distribution, provide useful constraints on the properties of the dust and, ultimately, the circumstellar environment, explosion mechanism, and progenitor system. Due to the low SN IIn rate (<10% of all core-collapse SNe), few IR observations exist for this subclass. The handful of isolated studies, however, show late-time IR emission from warm dust that, in some cases, extends for five or six years post-discovery. While previous Spitzer/IRAC surveys have searched for dust in SNe, none have targeted the Type IIn subclass. This paper presents results from a warm Spitzer/IRAC survey of the positions of all 68 known SNe IIn within a distance of 250 Mpc between 1999 and 2008 that have remained unobserved by Spitzer more than 100 days post-discovery. The detection of late-time emission from 10 targets (∼15%) nearly doubles the database of existing mid-IR observations of SNe IIn. Although optical spectra show evidence for new dust formation in some cases, the data show that in most cases the likely origin of the mid-IR emission is pre-existing dust, which is continuously heated by optical emission generated by ongoing circumstellar interaction between the forward shock and circumstellar medium. Furthermore, an emerging trend suggests that these SNe decline at ∼1000-2000 days post-discovery once the forward shock overruns the dust shell. The mass-loss rates associated with these dust shells are consistent with luminous blue variable progenitors.

Spitzer Observations of Comet 9P/Tempel 1 During Deep Impact : Water and Dust Production and Spatial Distribution

Science.gov (United States)

Gicquel, Adeline; Bockelée-Morvan, D.; Kelley, M. S.; Woodward, C. E.

2009-09-01

The Deep Impact (DI) spacecraft encountered comet 9P/Tempel 1 on July 4th, 2005 (rh = 1.506 AU). Spectral maps covering 20'' x 67'' (1.85''/pixel) were acquired with the IRS instrument on the Spitzer Space Telescope (ΔSpitzer = 0.72 AU) at different times around the Deep Impact event: twice before impact (TI-41.3hrs and TI-22.9hrs) and twelve times after impact (between TI+0.67hrs and TI+1027hrs). These IRS observations (Lisse et al 2006, Sciences 313, 635) were taken from the Spitzer data archive. We present the interpretation of 5.2-7.6 µm spectra obtained in the second order of the short-wavelength module (SL2). To reduce the contribution of artifacts in the spectra, 5x5 pixel extraction apertures (9.25''x9.25'') were used. On the first stage we studied the water ν2 vibrational band emission at 6.4µm, which is present in most spectra. The water production rate before impact is deduced ( 4.25e27 molecules/sec). In order to study both the amount and origin of the water molecules released after impact, we used extractions centered on the nucleus and along the length of the slit. We analyzed the spatial distribution of water and its time evolution with a time-dependent model which describes the evolution of the water cloud after impact. The underlying continuum in the spectra provides information on the evolution and color temperature of the dust ejecta. The dust mass and dust/gas ratio in the ejecta cloud are derived and compared with other values published in the literature.

Hydrogenated fullerenes in space: FT-IR spectra analysis

Energy Technology Data Exchange (ETDEWEB)

El-Barbary, A. A. [Physics Department, Faculty of Education, Ain-Shams University, Cairo, Egypt Physics Department, Faculty of Science, Jazan University, Jazan (Saudi Arabia)

2016-06-10

Fullerenes and hydrogenated fullerenes are found in circumstellar and interstellar environments. But the determination structures for the detected bands in the interstellar and circumstellar space are not completely understood so far. For that purpose, the aim of this article is to provide all possible infrared spectra for C{sub 20} and C{sub 60} fullerenes and their hydrogenated fullerenes. Density Functional theory (DFT) is applied using B3LYP exchange-functional with basis set 6–31G(d, p). The Fourier transform infrared spectroscopy (FT-IR) is found to be capable of distinguishing between fullerenes, mono hydrogenated fullerenes and fully hydrogenated fullerenes. In addition, deposition of one hydrogen atom outside the fully hydrogenated fullerenes is found to be distinguished by forming H{sub 2} molecule at peak around 4440 cm{sup −1}. However, deposition of one hydrogen atom inside the fully hydrogenated fullerenes cannot be distinguished. The obtained spectral structures are analyzed and are compared with available experimental results.

Hydrogenated fullerenes in space: FT-IR spectra analysis

International Nuclear Information System (INIS)

El-Barbary, A. A.

2016-01-01

Fullerenes and hydrogenated fullerenes are found in circumstellar and interstellar environments. But the determination structures for the detected bands in the interstellar and circumstellar space are not completely understood so far. For that purpose, the aim of this article is to provide all possible infrared spectra for C 20 and C 60 fullerenes and their hydrogenated fullerenes. Density Functional theory (DFT) is applied using B3LYP exchange-functional with basis set 6–31G(d, p). The Fourier transform infrared spectroscopy (FT-IR) is found to be capable of distinguishing between fullerenes, mono hydrogenated fullerenes and fully hydrogenated fullerenes. In addition, deposition of one hydrogen atom outside the fully hydrogenated fullerenes is found to be distinguished by forming H 2 molecule at peak around 4440 cm −1 . However, deposition of one hydrogen atom inside the fully hydrogenated fullerenes cannot be distinguished. The obtained spectral structures are analyzed and are compared with available experimental results.

The TApIR experiment. IR absorption spectra of liquid hydrogen isotopologues

International Nuclear Information System (INIS)

Groessle, Robin

2015-01-01

The scope of the thesis is the infrared absorption spectroscopy of liquid hydrogen isotopologues with the tritium absorption infrared spectroscopy (TApIR) experiment at the tritium laboratory Karlsruhe (TLK). The calibration process from the sample preparation to the reference measurements are described. A further issue is the classical evaluation of FTIR absorption spectra and the extension using the rolling circle filter (RCF) including the effects on statistical and systematical errors. The impact of thermal and nuclear spin temperature on the IR absorption spectra is discussed. An empirical based modeling for the IR absorption spectra of liquid hydrogen isotopologues is performed.

A Spitzer Survey for Dust in Type IIn Supernovae

Science.gov (United States)

Fox, Ori D.; Chevalier, Roger A.; Skrutskie, Michael F.; Soderberg, Alicia M.; Filippenko, Alexei V.; Ganeshalingam, Mohan; Silverman, Jeffrey M.; Smith, Nathan; Steele, Thea N.

2011-01-01

Recent observations suggest that Type IIn supernovae (SNe IIn) may exhibit late-time (greater than 100 days) infrared (IR) emission from warm dust more than other types of core-collapse SNe. Mid-IR observations, which span the peak of the thermal spectral energy distribution, provide useful constraints on the properties of the dust and, ultimately, the circumstellar environment, explosion mechanism, and progenitor system. Due to the low SN IIn rate (less than 10% of all core-collapse SNe), few IR observations exist for this subclass. The handful of isolated studies, however, show late-time IR emission from warm dust that, in some cases, extends for five or six years post-discovery. While previous Spitzer/IRAC surveys have searched for dust in SNe, none have targeted the Type IIn subclass. This article presents results from a warm Spitzer/IRAC survey of the positions of all 68 known SNe IIn within a distance of 250 Mpc between 1999 and 2008 that have remained unobserved by Spitzer more than 100 days postdiscovery. The detection of late-time emission from ten targets (approximately 15%) nearly doubles the database of existing mid-IR observations of SNe IIn. Although optical spectra show evidence for new dust formation in some cases, the data show that in most cases the likely origin of the mid-IR emission is pre-existing dust, which is continuously heated by optical emission generated by ongoing circumstellar interaction between the forward shock and circumstellar medium. Furthermore, an emerging trend suggests that these SNe decline at approximately 1000-2000 days post-discovery once the forward shock overruns the dust shell. The mass-loss rates associated with these dust shells are consistent with luminous blue variable (LBV) progenitors.

FT-IR, FT-Raman, UV spectra and DFT calculations on monomeric and dimeric structure of 2-amino-5-bromobenzoic acid.

Science.gov (United States)

Karabacak, Mehmet; Cinar, Mehmet

2012-02-01

In this work, the molecular conformation, vibrational and electronic transition analysis of 2-amino-5-bromobenzoic acid (2A5BrBA) were presented for the ground state using experimental techniques (FT-IR, FT-Raman and UV) and density functional theory (DFT) employing B3LYP exchange correlation with the 6-311++G(d,p) basis set. FT-IR and FT-Raman spectra were recorded in the regions of 400-4000 cm(-1) and 50-4000 cm(-1), respectively. There are four conformers, C1, C2, C3 and C4 for this molecule. The geometrical parameters, energies and wavenumbers have been obtained for all four conformers. The computational results diagnose the most stable conformer of 2A5BrBA as the C1 form. The complete assignments of fundamental vibrations were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Raman activities calculated by DFT method have been converted to the corresponding Raman intensities using Raman scattering theory. The UV spectra of investigated compound were recorded in the region of 200-400 nm for ethanol and water solutions. The electronic properties were evaluated with help of time-dependent DFT (TD-DFT) theoretically and results were compared with experimental observations. The thermodynamic properties of the studied compound at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperatures. The observed and the calculated geometric parameters, vibrational wavenumbers and electronic transitions were compared with observed data and found to be in good agreement. Copyright © 2011 Elsevier B.V. All rights reserved.

SPITZER SPACE TELESCOPE MID-IR LIGHT CURVES OF NEPTUNE

Energy Technology Data Exchange (ETDEWEB)

Stauffer, John; Rebull, Luisa; Carey, Sean J.; Krick, Jessica; Ingalls, James G.; Lowrance, Patrick; Glaccum, William [Spitzer Science Center (SSC), California Institute of Technology, Pasadena, CA 91125 (United States); Marley, Mark S. [NASA Ames Research Center, Space Sciences and Astrobiology Division, MS245-3, Moffett Field, CA 94035 (United States); Gizis, John E. [Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States); Kirkpatrick, J. Davy [Infrared Processing and Analysis Center, MS 100-22, California Institute of Technology, Pasadena, CA 91125 (United States); Simon, Amy A. [NASA Goddard Space Flight Center, Solar System Exploration Division (690.0), 8800 Greenbelt Road, Greenbelt, MD 20771 (United States); Wong, Michael H. [University of California, Department of Astronomy, Berkeley CA 94720-3411 (United States)

2016-11-01

We have used the Spitzer Space Telescope in 2016 February to obtain high cadence, high signal-to-noise, 17 hr duration light curves of Neptune at 3.6 and 4.5 μ m. The light curve duration was chosen to correspond to the rotation period of Neptune. Both light curves are slowly varying with time, with full amplitudes of 1.1 mag at 3.6 μ m and 0.6 mag at 4.5 μ m. We have also extracted sparsely sampled 18 hr light curves of Neptune at W1 (3.4 μ m) and W2 (4.6 μ m) from the Wide-feld Infrared Survey Explorer ( WISE )/ NEOWISE archive at six epochs in 2010–2015. These light curves all show similar shapes and amplitudes compared to the Spitzer light curves but with considerable variation from epoch to epoch. These amplitudes are much larger than those observed with Kepler / K 2 in the visible (amplitude ∼0.02 mag) or at 845 nm with the Hubble Space Telescope ( HST ) in 2015 and at 763 nm in 2016 (amplitude ∼0.2 mag). We interpret the Spitzer and WISE light curves as arising entirely from reflected solar photons, from higher levels in Neptune’s atmosphere than for K 2. Methane gas is the dominant opacity source in Neptune’s atmosphere, and methane absorption bands are present in the HST 763 and 845 nm, WISE W1, and Spitzer 3.6 μ m filters.

Mid-IR spectra of different conformers of phenylalanine in the gas phase

NARCIS (Netherlands)

von Helden, G.; Compagnon, I.; Blom, M. N.; Frankowski, M.; Erlekam, U.; Oomens, J.; Brauer, B.; Gerber, R. B.; Meijer, G.

2008-01-01

The experimental mid- and far-IR spectra of six conformers of phenylalanine in the gas phase are presented. The experimental spectra are compared to spectra calculated at the B3LYP and at the MP2 level. The differences between B3LYP and MP2 IR spectra are found to be small. The agreement between

THE SPITZER c2d SURVEY OF WEAK-LINE T TAURI STARS. III. THE TRANSITION FROM PRIMORDIAL DISKS TO DEBRIS DISKS

International Nuclear Information System (INIS)

Wahhaj, Zahed; Cieza, Lucas; Koerner, David W.; Case, April; Stapelfeldt, Karl R.; Chapman, Nicholas; Padgett, Deborah L.; Brooke, Tim; Keller, James R.; MerIn, Bruno; Evans, Neal J.; Harvey, Paul; Sargent, Anneila; Van Dishoeck, Ewine F.; Allen, Lori; Blake, Geoff; Mundy, Lee; Myers, Philip C.

2010-01-01

We present 3.6 to 70 μm Spitzer photometry of 154 weak-line T Tauri stars (WTTSs) in the Chamaeleon, Lupus, Ophiuchus, and Taurus star formation regions, all of which are within 200 pc of the Sun. For a comparative study, we also include 33 classical T Tauri stars which are located in the same star-forming regions. Spitzer sensitivities allow us to robustly detect the photosphere in the IRAC bands (3.6 to 8 μm) and the 24 μm MIPS band. In the 70 μm MIPS band, we are able to detect dust emission brighter than roughly 40 times the photosphere. These observations represent the most sensitive WTTSs survey in the mid- to far-infrared to date and reveal the frequency of outer disks (r = 3-50 AU) around WTTSs. The 70 μm photometry for half the c2d WTTSs sample (the on-cloud objects), which were not included in the earlier papers in this series, those of Padgett et al. and Cieza et al., are presented here for the first time. We find a disk frequency of 19% for on-cloud WTTSs, but just 5% for off-cloud WTTSs, similar to the value reported in the earlier works. WTTSs exhibit spectral energy distributions that are quite diverse, spanning the range from optically thick to optically thin disks. Most disks become more tenuous than L disk /L * = 2 x 10 -3 in 2 Myr and more tenuous than L disk /L * = 5 x 10 -4 in 4 Myr.

Infrared and Raman Spectra of and Isotopomers: A DFT-PT2 Anharmonic Study

Directory of Open Access Journals (Sweden)

Andrea Alparone

2013-01-01

Full Text Available IR and Raman spectra of selenophene and of its perdeuterated isotopomer have been obtained in gas phase through density-functional theory (DFT computations. Vibrational wavenumbers have been calculated using harmonic and anharmonic second-order perturbation theory (PT2 procedures with the B3LYP method and the 6-311 basis set. Anharmonic overtones have been determined by means of the PT2 method. The introduction of anharmonic terms decreases the harmonic wavenumbers, giving a significantly better agreement with the experimental data. The most significant anharmonic effects occur for the C–H and C–D stretching modes, the observed H/D isotopic wavenumber redshifts being satisfactorily reproduced by the PT2 computations within 6–20 cm−1 (1–3%. In the spectral region between 500 cm−1 and 1500 cm−1, the IR spectra are dominated by the out-of-plane C–H (C–D bending transition, whereas the Raman spectra are mainly characterized by a strong peak mainly attributed to the C=C + C–C bonds stretching vibration with the contribution of the in-plane C–H (C–D bending deformation. The current results confirm that the PT2 approach combined with the B3LYP/6-311 level of calculation is a satisfactory choice for predicting vibrational spectra of cyclic molecules.

A SPITZER SURVEY OF PROTOPLANETARY DISK DUST IN THE YOUNG SERPENS CLOUD : HOW DO DUST CHARACTERISTICS EVOLVE WITH TIME?

NARCIS (Netherlands)

Oliveira, Isa; Pontoppidan, Klaus M.; Merin, Bruno; van Dishoeck, Ewine F.; Lahuis, Fred; Geers, Vincent C.; Jorgensen, Jes K.; Olofsson, Johan; Augereau, Jean-Charles; Brown, Joanna M.

2010-01-01

We present Spitzer InfraRed Spectrograph (IRS) mid-infrared (5-35 mu m) spectra of a complete flux-limited sample (>= 3 mJy at 8 mu m) of young stellar object (YSO) candidates selected on the basis of their infrared colors in the Serpens Molecular Cloud. Spectra of 147 sources are presented and

C2D spitzer-IRS spectra of disks around T tauri stars : II. PAH emission features

NARCIS (Netherlands)

Geers, V. C.; Augereau, J. -C; Pontoppidan, K. M.; Dullemond, C. P.; Visser, R.; Kessler-Silacci, J. E.; Evans, N. J.; van Dishoeck, E. F.; Blake, G. A.; Boogert, A. C. A.; Lahuis, F.; Merin, B.

Aims. We search for Polycyclic Aromatic Hydrocarbon (PAH) features towards young low-mass (T Tauri) stars and compare them with surveys of intermediate mass (Herbig Ae/Be) stars. The presence and strength of the PAH features are interpreted with disk radiative transfer models exploring the PAH

Rapid authentication of different ages of tissue-cultured and wild Dendrobium huoshanense as well as wild Dendrobium henanense using FTIR and 2D-COS IR

Science.gov (United States)

Chen, Nai-Dong; Chen, Nai-Fu; Li, Jun; Cao, Cai-Yun; Wang, Jin-Mei

2015-12-01

The accumulating of pharmaceutical chemicals in medicinal plants would greatly be affected by their ages and establishing a fast quality-identification method to evaluate the similarity of medicinal herbs at different cultivated ages is a critical step for assurance of quality and safety in the TCM industry. In this work, tri-step IR macro-fingerprinting and 2D-COS IR spectrum techniques combined with statistical pattern recognition were applied for discrimination and similarity evaluation of different ages of tissue-cultured and wild Dendrobium huoshanense C. Z. Tang et S. J. Cheng as well as Dendrobium henanense J.L.Lu et L.X Gao. Both tissue-cultured and wild D. huoshanense were easily differentiated from D. henanense by FTIR and SD-IR spectra, while it's quite difficult to discriminate different cultivated years of the three investigated Dendrobiums. In 2D-COS IR spectra, 1-5 auto-peaks with different indensity and positions were located in the region 1160-1030 cm-1 of the twelve Dendrobium samples and thus could be used to identify Dendrobium samples at different ages. Principle component analysis (PCA) of synchronous 2D-COS data showed that the twelve samples were effectively identified and evaluated. The results indicated that the tri-step infrared macro-fingerprinting combined with PCA method was suitable to differentiate the cultivated ages of Dendrobiums with species and orgins rapidly and nondestructively.

Adding a dimension to the infrared spectra of interfaces using heterodyne detected 2D sum-frequency generation (HD 2D SFG) spectroscopy.

Science.gov (United States)

Xiong, Wei; Laaser, Jennifer E; Mehlenbacher, Randy D; Zanni, Martin T

2011-12-27

In the last ten years, two-dimensional infrared spectroscopy has become an important technique for studying molecular structures and dynamics. We report the implementation of heterodyne detected two-dimensional sum-frequency generation (HD 2D SFG) spectroscopy, which is the analog of 2D infrared (2D IR) spectroscopy, but is selective to noncentrosymmetric systems such as interfaces. We implement the technique using mid-IR pulse shaping, which enables rapid scanning, phase cycling, and automatic phasing. Absorptive spectra are obtained, that have the highest frequency resolution possible, from which we extract the rephasing and nonrephasing signals that are sometimes preferred. Using this technique, we measure the vibrational mode of CO adsorbed on a polycrystalline Pt surface. The 2D spectrum reveals a significant inhomogenous contribution to the spectral line shape, which is quantified by simulations. This observation indicates that the surface conformation and environment of CO molecules is more complicated than the simple "atop" configuration assumed in previous work. Our method can be straightforwardly incorporated into many existing SFG spectrometers. The technique enables one to quantify inhomogeneity, vibrational couplings, spectral diffusion, chemical exchange, and many other properties analogous to 2D IR spectroscopy, but specifically for interfaces.

OBSERVATIONAL 5-20 μm INTERSTELLAR EXTINCTION CURVES TOWARD STAR-FORMING REGIONS DERIVED FROM SPITZER IRS SPECTRA

International Nuclear Information System (INIS)

McClure, M.

2009-01-01

Using Spitzer Infrared Spectrograph observations of G0-M4 III stars behind dark clouds, I construct 5-20 μm empirical extinction curves for 0.3 ≤ A K V between ∼3 and 50. For A K K > 1, the curve exhibits lower contrast between the silicate and absorption continuum, develops ice absorption, and lies closer to the Weingartner and Draine R V = 5.5 Case B curve, a result which is consistent with that of Flaherty et al. and Chiar et al. Recently, work using Spitzer Infrared Array Camera data by Chapman et al. independently reaches a similar conclusion that the shape of the extinction curve changes as a function of increasing A K . By calculating the optical depths of the 9.7 μm silicate and 6.0, 6.8, and 15.2 μm ice features, I determine that a process involving ice is responsible for the changing shape of the extinction curve and speculate that this process is a coagulation of ice-mantled grains rather than ice-mantled grains alone.

The TApIR experiment. IR absorption spectra of liquid hydrogen isotopologues; Das TApIR Experiment IR-Absorptionsspektren fluessiger Wasserstoffisotopologe

Energy Technology Data Exchange (ETDEWEB)

Groessle, Robin

2015-11-27

The scope of the thesis is the infrared absorption spectroscopy of liquid hydrogen isotopologues with the tritium absorption infrared spectroscopy (TApIR) experiment at the tritium laboratory Karlsruhe (TLK). The calibration process from the sample preparation to the reference measurements are described. A further issue is the classical evaluation of FTIR absorption spectra and the extension using the rolling circle filter (RCF) including the effects on statistical and systematical errors. The impact of thermal and nuclear spin temperature on the IR absorption spectra is discussed. An empirical based modeling for the IR absorption spectra of liquid hydrogen isotopologues is performed.

Spitzer Observations of the X-ray Sources of NGC 4485/90

Science.gov (United States)

Vazquez, Gerardo A.; Colbert, E.; Hornschemeier, A.; Malhotra, S.; Roberts, T.; Ward, M.

2006-06-01

The mechanism for forming (or igniting) so-called Ultra-Luminous X- ray sources (ULXs) is very poorly understood. In order to investigate the stellar and gaseous environment of ULXs, we have observed the nearby starburst galaxy system NGC 4485/90 with Spitzer's IRAC and IRS instruments. High-quality mid-infrared images and spectra are used to characterize the stellar history of stars near the ULXs, and the ionization state of the surrounding gas. NGC 4485/90 fortuitively hosts six ULXs, and we have analyzed IRAC images and IRS spectra of all six regions. We also observed two "comparison" regions with no X-ray sources. Here we present our preliminary findings on the similarities and differences between the stellar and gaseous components near the ULXs.

Investigations of interhydrogen bond dynamical coupling effects in the polarized IR spectra of acetanilide crystals.

Science.gov (United States)

Flakus, Henryk T; Michta, Anna

2010-02-04

This Article presents the investigation results of the polarized IR spectra of the hydrogen bond in acetanilide (ACN) crystals measured in the frequency range of the proton and deuteron stretching vibration bands, nu(N-H) and nu(N-D). The basic spectral properties of the crystals were interpreted quantitatively in terms of the "strong-coupling" theory. The model of the centrosymmetric dimer of hydrogen bonds postulated by us facilitated the explanation of the well-developed, two-branch structure of the nu(N-H) and nu(N-D) bands as well as the isotopic dilution effects in the spectra. On the basis of the linear dichroic and temperature effects in the polarized IR spectra of ACN crystals, the H/D isotopic "self-organization" effects were revealed. A nonrandom distribution of hydrogen isotope atoms (H or D) in the lattice was deduced from the spectra of isotopically diluted ACN crystals. It was also determined that identical hydrogen isotope atoms occupy both hydrogen bonds in the dimeric systems, where each hydrogen bond belongs to a different chain. A more complex fine structure pattern of nu(N-H) and nu(N-D) bands in ACN spectra in comparison with the spectra of other secondary amides (e.g., N-methylacetamide) can be explained in terms of the "relaxation" theory of the IR spectra of hydrogen-bonded systems.

Parallel β-sheet vibrational couplings revealed by 2D IR spectroscopy of an isotopically labeled macrocycle: quantitative benchmark for the interpretation of amyloid and protein infrared spectra.

Science.gov (United States)

Woys, Ann Marie; Almeida, Aaron M; Wang, Lu; Chiu, Chi-Cheng; McGovern, Michael; de Pablo, Juan J; Skinner, James L; Gellman, Samuel H; Zanni, Martin T

2012-11-21

Infrared spectroscopy is playing an important role in the elucidation of amyloid fiber formation, but the coupling models that link spectra to structure are not well tested for parallel β-sheets. Using a synthetic macrocycle that enforces a two stranded parallel β-sheet conformation, we measured the lifetimes and frequency for six combinations of doubly (13)C═(18)O labeled amide I modes using 2D IR spectroscopy. The average vibrational lifetime of the isotope labeled residues was 550 fs. The frequencies of the labels ranged from 1585 to 1595 cm(-1), with the largest frequency shift occurring for in-register amino acids. The 2D IR spectra of the coupled isotope labels were calculated from molecular dynamics simulations of a series of macrocycle structures generated from replica exchange dynamics to fully sample the conformational distribution. The models used to simulate the spectra include through-space coupling, through-bond coupling, and local frequency shifts caused by environment electrostatics and hydrogen bonding. The calculated spectra predict the line widths and frequencies nearly quantitatively. Historically, the characteristic features of β-sheet infrared spectra have been attributed to through-space couplings such as transition dipole coupling. We find that frequency shifts of the local carbonyl groups due to nearest neighbor couplings and environmental factors are more important, while the through-space couplings dictate the spectral intensities. As a result, the characteristic absorption spectra empirically used for decades to assign parallel β-sheet secondary structure arises because of a redistribution of oscillator strength, but the through-space couplings do not themselves dramatically alter the frequency distribution of eigenstates much more than already exists in random coil structures. Moreover, solvent exposed residues have amide I bands with >20 cm(-1) line width. Narrower line widths indicate that the amide I backbone is solvent

Resonant inelastic X-ray scattering spectra at the Ir L-edge in Na{sub 2}IrO{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Igarashi, Jun-ichi, E-mail: junichi.igarashi.kiryu@vc.ibaraki.ac.jp [Faculty of Science, Ibaraki University, Mito, Ibaraki 310-8512 (Japan); Nagao, Tatsuya, E-mail: nagao@gunma-u.ac.jp [Faculty of Engineering, Gunma University, Kiryu, Gunma 376-8515 (Japan)

2016-10-15

Highlights: • A theoretical framework of resonant inelastic X-ray scattering (RIXS) on the basis of the itinerant electron scheme has been developed. • The RIXS theory is applied to iridate Na{sub 2}IrO{sub 3}. • The origins of the multi-peak structure of the excitation spectra found in the RIXS experiment have been assigned to the magnetic and excitonic excitations. - Abstract: We analyze resonant X-ray scattering (RIXS) spectra in Na{sub 2}IrO{sub 3} on the basis of the itinerant electron picture. Employing a multi-orbital tight-binding model on a honeycomb lattice, we find that the zigzag magnetic order is the most stable with sizable energy gap in the one-electron band within the Hartree–Fock approximation. We derive the RIXS spectra, which are connected to the generalized density–density correlation function. We calculate the spectra as a function of excitation energy ω, within the random phase approximation. The spectra consist of the peaks with ω < 20 meV, and of the peaks with 0.4 < ω < 0.8 eV. The former peaks are composed of four bound states in the density–density correlation function, and may be identified as the magnetic excitations, while the latter peaks are composed of 16 bound states below the energy continuum of individual electron–hole pair excitations, and may be identified as the excitonic excitations. The calculated spectra agree qualitatively with the recent RIXS experiment.

Experimental (FT-IR, FT-Raman, 1H, 13C NMR) and theoretical study of alkali metal 2-aminobenzoates

Science.gov (United States)

Samsonowicz, M.; Świsłocka, R.; Regulska, E.; Lewandowski, W.

2008-09-01

The influence of lithium, sodium, potassium, rubidium and cesium on the electronic system of the 2-aminobenzoic acid was studied by the methods of molecular spectroscopy. The vibrational (FT-IR, FT-Raman) and NMR ( 1H and 13C) spectra for 2-aminobenzoic acid and its alkali metal salts were recorded. The assignment of vibrational spectra was done on the basis of literature data, theoretical calculations and our previous experience. Characteristic shifts of bands and changes in intensities of bands along the metal series were observed. The changes of chemical shifts of protons ( 1H NMR) and carbons ( 13C NMR) in the series of studied alkali metal 2-aminobenzoates were observed too. Optimized geometrical structures of studied compounds were calculated by B3LYP method using 6-311++G ∗∗ basis set. Geometric aromaticity indices, dipole moments and energies were also calculated. The theoretical wavenumbers and intensities of IR and Raman spectra were obtained. The calculated parameters were compared to experimental characteristic of studied compounds.

New Solid-Phase IR Spectra of Solar-System Molecules: Methanol, Ethanol, and Methanethiol

Science.gov (United States)

Hudson, Reggie L.; Gerakines, Perry A.; Ferrante, Robert F.

2017-10-01

The presence and abundances of organic molecules in extraterrestrial environments, such as on TNOs, can be determined with infrared (IR) spectroscopy, but significant challenges exist. Reference IR spectra for organics under relevant conditions are vital for such work, yet for many compounds such data either are lacking or fragmentary. In this presentation we describe new laboratory results for methanol (CH3OH), the simplest alcohol, which has been reported to exist in planetary and interstellar ices. Our new results include near- and mid-IR spectra, band strengths, and optical constants at various ice temperatures. Moreover, the influence of H2O-ice is examined. In addition to CH3OH, we also have new results for the related cometary molecules CH3SH and CH3CH2OH. Although IR spectra of such molecules have been reported by many groups over the past 60 years, our work appears to be the first to cover densities, refractive indices, band strengths and optical constants of both the amorphous and crystalline phases. Our results are compared to earlier work, the influence of literature assumptions is explored, and possible revisions to the literature are described. Support from the following is acknowledged: (a) NASA-SSERVI's DREAM2 program, (b) the NASA Astrobiology Institute's Goddard Center for Astrobiology, and (c) a NASA-APRA award.

Volatility-dependent 2D IR correlation analysis of traditional Chinese medicine ‘Red Flower Oil’ preparation from different manufacturers

Science.gov (United States)

Wu, Yan-Wen; Sun, Su-Qin; Zhou, Qun; Tao, Jia-Xun; Noda, Isao

2008-06-01

As a traditional Chinese medicine (TCM), 'Red Flower Oil' preparation is widely used as a household remedy in China and Southeast Asia. Usually, the preparation is a mixture of several plant essential oils with different volatile features, such as wintergreen oil, turpentine oil and clove oil. The proportions of these plant essential oils in 'Red Flower Oil' vary from different manufacturers. Thus, it is important to develop a simple and rapid evaluation method for quality assurance of the preparations. Fourier transform infrared (FT-IR) was applied and two-dimensional correlation infrared spectroscopy (2D IR) based on the volatile characteristic of samples was used to enhance the resolution of FT-IR spectra. 2D IR technique could, not only easily provide the composition and their volatile sequences in 'Red flower Oil' preparations, but also rapidly discriminate the subtle differences in products from different manufacturers. Therefore, FT-IR combined with volatility-dependent 2D IR correlation analysis provides a very fast and effective method for the quality control of essential oil mixtures in TCM.

Chemical profiling and adulteration screening of Aquilariae Lignum Resinatum by Fourier transform infrared (FT-IR) spectroscopy and two-dimensional correlation infrared (2D-IR) spectroscopy

Science.gov (United States)

Qu, Lei; Chen, Jian-bo; Zhang, Gui-Jun; Sun, Su-qin; Zheng, Jing

2017-03-01

As a kind of expensive perfume and valuable herb, Aquilariae Lignum Resinatum (ALR) is often adulterated for economic motivations. In this research, Fourier transform infrared (FT-IR) spectroscopy is employed to establish a simple and quick method for the adulteration screening of ALR. First, the principal chemical constituents of ALR are characterized by FT-IR spectroscopy at room temperature and two-dimensional correlation infrared (2D-IR) spectroscopy with thermal perturbation. Besides the common cellulose and lignin compounds, a certain amount of resin is the characteristic constituent of ALR. Synchronous and asynchronous 2D-IR spectra indicate that the resin (an unstable secondary metabolite) is more sensitive than cellulose and lignin (stable structural constituents) to the thermal perturbation. Using a certified ALR sample as the reference, the infrared spectral correlation threshold is determined by 30 authentic samples and 6 adulterated samples. The spectral correlation coefficient of an authentic ALR sample to the standard reference should be not less than 0.9886 (p = 0.01). Three commercial adulterated ALR samples are identified by the correlation threshold. Further interpretation of the infrared spectra of the adulterated samples indicates the common adulterating methods - counterfeiting with other kind of wood, adding ingredient such as sand to increase the weight, and adding the cheap resin such as rosin to increase the content of resin compounds. Results of this research prove that FT-IR spectroscopy can be used as a simple and accurate quality control method of ALR.

Characterization by Fourier transform infrared spectroscopy (FT-IR) and 2D IR correlation spectroscopy of a carbosilane dendrimer with peripheral ammonium groups

Energy Technology Data Exchange (ETDEWEB)

Popescu, Maria-Cristina, E-mail: cpopescu@icmpp.ro [' Petru Poni' Institute of Macromolecular Chemistry (Romania); Gomez, Rafael; Mata, Fco Javier de la; Rasines, Beatriz [Universidad de Alcala, Departamento de Quimica Inorganica (Spain); Simionescu, Bogdan C. [' Petru Poni' Institute of Macromolecular Chemistry (Romania)

2013-06-15

Fourier transform infrared spectroscopy and 2D correlation spectroscopy were used to study the microstructural changes occurring on heating of a new carbosilane dendrimer with peripheral ammonium groups. Temperature-dependent spectral variations in the 3,010-2,710, 1,530-1,170, and 1,170-625 cm{sup -1} regions were monitored during the heating process. The dependence, on temperature, of integral absorptions and position of spectral bands was established and the spectral modifications associated with molecular conformation rearrangements, allowing molecular shape changes, were found. Before 180 Degree-Sign C, the studied carbosilane dendrimer proved to be stable, while at higher temperatures it oxidizes and Si-O groups appear. 2D IR correlation spectroscopy gives new information about the effect of temperature on the structure and dynamics of the system. Synchronous and asynchronous spectra indicate that, at low temperature, conformational changes of CH{sub 3} and CH{sub 3}-N{sup +} groups take place first. With increasing temperature, the intensity variation of the CH{sub 2}, C-N, Si-C and C-C groups from the dendritic core is faster than that of the terminal units. This indicates that, with increasing temperature, the segments of the dendritic core obtain enough energy to change their conformation more easily as compared to the terminal units, due to their internal flexibility.

Binding water to a PEG-linked flexible bichromophore: IR spectra of diphenoxyethane-(H{sub 2}O){sub n} clusters, n = 2-4

Energy Technology Data Exchange (ETDEWEB)

Walsh, Patrick S.; Buchanan, Evan G.; Gord, Joseph R.; Zwier, Timothy S., E-mail: zwier@purdue.edu [Department of Chemistry, Purdue University, 560 Oval Drive, West Lafayette, Indiana 47907-2084 (United States)

2015-04-21

The single-conformation infrared (IR) and ultraviolet (UV) spectroscopies of neutral 1,2-diphenoxyethane-(H{sub 2}O){sub n} clusters with n = 2-4 (labeled henceforth as 1:n) have been studied in a molecular beam using a combination of resonant two-photon ionization, IR-UV holeburning, and resonant ion-dip infrared (RIDIR) spectroscopies. Ground state RIDIR spectra in the OH and CH stretch regions were used to provide firm assignments for the structures of the clusters by comparing the experimental spectra with the predictions of calculations carried out at the density functional M05-2X/6-31+G(d) level of theory. At all sizes in this range, the water molecules form water clusters in which all water molecules engage in a single H-bonded network. Selective binding to the tgt monomer conformer of 1,2-diphenoxyethane (C{sub 6}H{sub 5}-O-CH{sub 2}-CH{sub 2}-O-C{sub 6}H{sub 5}, DPOE) occurs, since this conformer provides a binding pocket in which the two ether oxygens and two phenyl ring π clouds can be involved in stabilizing the water cluster. The 1:2 cluster incorporates a water dimer “chain” bound to DPOE much as it is in the 1:1 complex [E. G. Buchanan et al., J. Phys. Chem. Lett. 4, 1644 (2013)], with primary attachment via a double-donor water that bridges the ether oxygen of one phenoxy group and the π cloud of the other. Two conformers of the 1:3 cluster are observed and characterized, one that extends the water chain to a third molecule (1:3 chain) and the other incorporating a water trimer cycle (1:3 cycle). A cyclic water structure is also observed for the 1:4 cluster. These structural characterizations provide a necessary foundation for studies of the perturbations imposed on the two close-lying S{sub 1}/S{sub 2} excited states of DPOE considered in the adjoining paper [P. S. Walsh et al., J. Chem. Phys. 142, 154304 (2015)].

Mid-Infrared Spectral Properties of IR QSOs

International Nuclear Information System (INIS)

Xia, X. Y.; Cao, C.; Mao, S.; Deng, Z. G.

2008-01-01

We analyse mid-infrared (MIR) spectroscopic properties for 19 ultra-luminous infrared quasars (IR QSOs) in the local universe based on the spectra from the Infrared Spectrograph on board the Spitzer Space Telescope. The MIR properties of IR QSOs are compared with those of optically-selected Palomar-Green QSOs (PG QSOs) and ultra-luminous infrared galaxies (ULIRGs). The average MIR spectral features from ∼5 to 30 μm, including the spectral slopes, 6.2 μm PAH emission strengths and [NeII] 12.81 μm luminosities of IR QSOs, differ from those of PG QSOs. In contrast, IR QSOs and ULIRGs have comparable PAH and [NeII] luminosities. These results are consistent with IR QSOs being at a transitional stage from ULIRGs to classical QSOs. We also find the correlation between the EW (PAH 6.2 μm) and outflow velocities suggests that star formation activities are suppressed by feedback from AGNs and/or supernovae.

Spitzer mid-IR spectroscopy of powerful 2Jy and 3CRR radio galaxies. II. AGN power indicators and unification

Energy Technology Data Exchange (ETDEWEB)

Dicken, D. [CEA-Saclay, F-91191 Gif-sur-Yvette (France); Tadhunter, C. [University of Sheffield, Hounsfield Road, Sheffield S3 7RH (United Kingdom); Morganti, R. [ASTRON, P.O. Box 2, 7990 AA Dwingeloo (Netherlands); Axon, D.; Robinson, A.; Magagnoli, M. [Rochester Institute of Technology, 84 Lomb Memorial Drive, Rochester, NY 14623 (United States); Kharb, P. [Indian Institute of Astrophysics, II Block, Koramangala, Bangalore 560034 (India); Ramos Almeida, C. [Instituto de Astrofisica de Canarias (IAC), C/V ia Lactea, s/n, E-38205 La Laguna, Tenerife (Spain); Mingo, B. [Department of Physics and Astronomy, University of Leicester, University Road, Leicester LE1 7RH (United Kingdom); Hardcastle, M. [School of Physics, Astronomy and Mathematics, University of Hertfordshire, College Lane, Hatfield AL10 9AB (United Kingdom); Nesvadba, N. P. H.; Singh, V. [Institut d' Astrophysique Spatiale, CNRS, Université Paris Sud, F-91405 Orsay (France); Kouwenhoven, M. B. N. [Kavli Institute for Astronomy and Astrophysics, Peking University, Yi He Yuan Lu 5, Haidian Qu, Beijing 100871 (China); Rose, M.; Spoon, H. [224 Space Sciences Building, Cornell University, Ithaca, NY 14853 (United States); Inskip, K. J. [Max Planck Institute for Astronomy, Königstuhl 17, D-69117 Heidelberg (Germany); Holt, J., E-mail: daniel.dicken@cea.fr [Leiden Observatory, Leiden University, P.O. Box 9513, 2300 RA Leiden (Netherlands)

2014-06-20

It remains uncertain which continuum and emission line diagnostics best indicate the bolometric powers of active galactic nuclei (AGNs), especially given the attenuation caused by the circumnuclear material and the possible contamination by components related to star formation. Here we use mid-IR spectra along with multiwavelength data to investigate the merit of various diagnostics of AGN radiative power, including the mid-IR [Ne III] λ25.89 μm and [O IV] λ25.89 μm fine-structure lines, the optical [O III] λ5007 forbidden line, and mid-IR 24 μm, 5 GHz radio, and X-ray continuum emission, for complete samples of 46 2Jy radio galaxies (0.05 < z < 0.7) and 17 3CRR FRII radio galaxies (z < 0.1). We find that the mid-IR [O IV] line is the most reliable indicator of AGN power for powerful radio-loud AGNs. By assuming that the [O IV] is emitted isotropically, and comparing the [O III] and 24 μm luminosities of the broad- and narrow-line AGNs in our samples at fixed [O IV] luminosity, we show that the [O III] and 24 μm emission are both mildly attenuated in the narrow-line compared to the broad-line objects by a factor of ≈2. However, despite this attenuation, the [O III] and 24 μm luminosities are better AGN power indicators for our sample than either the 5 GHz radio or the X-ray continuum luminosities. We also detect the mid-IR 9.7 μm silicate feature in the spectra of many objects but not ubiquitously: at least 40% of the sample shows no clear evidence for these features. We conclude that, for the majority of powerful radio galaxies, the mid-IR lines are powered by AGN photoionization.

Chemical profiling and adulteration screening of Aquilariae Lignum Resinatum by Fourier transform infrared (FT-IR) spectroscopy and two-dimensional correlation infrared (2D-IR) spectroscopy.

Science.gov (United States)

Qu, Lei; Chen, Jian-Bo; Zhang, Gui-Jun; Sun, Su-Qin; Zheng, Jing

2017-03-05

As a kind of expensive perfume and valuable herb, Aquilariae Lignum Resinatum (ALR) is often adulterated for economic motivations. In this research, Fourier transform infrared (FT-IR) spectroscopy is employed to establish a simple and quick method for the adulteration screening of ALR. First, the principal chemical constituents of ALR are characterized by FT-IR spectroscopy at room temperature and two-dimensional correlation infrared (2D-IR) spectroscopy with thermal perturbation. Besides the common cellulose and lignin compounds, a certain amount of resin is the characteristic constituent of ALR. Synchronous and asynchronous 2D-IR spectra indicate that the resin (an unstable secondary metabolite) is more sensitive than cellulose and lignin (stable structural constituents) to the thermal perturbation. Using a certified ALR sample as the reference, the infrared spectral correlation threshold is determined by 30 authentic samples and 6 adulterated samples. The spectral correlation coefficient of an authentic ALR sample to the standard reference should be not less than 0.9886 (p=0.01). Three commercial adulterated ALR samples are identified by the correlation threshold. Further interpretation of the infrared spectra of the adulterated samples indicates the common adulterating methods - counterfeiting with other kind of wood, adding ingredient such as sand to increase the weight, and adding the cheap resin such as rosin to increase the content of resin compounds. Results of this research prove that FT-IR spectroscopy can be used as a simple and accurate quality control method of ALR. Copyright © 2016 Elsevier B.V. All rights reserved.

MID-INFRARED PROPERTIES OF OH MEGAMASER HOST GALAXIES. I. SPITZER IRS LOW- AND HIGH-RESOLUTION SPECTROSCOPY

International Nuclear Information System (INIS)

Willett, Kyle W.; Darling, Jeremy; Spoon, Henrik W. W.; Charmandaris, Vassilis; Armus, Lee

2011-01-01

We present mid-infrared spectra and photometry from the Infrared Spectrograph on the Spitzer Space Telescope for 51 OH megamasers (OHMs), along with 15 galaxies confirmed to have no megamaser emission above L OH = 10 2.3 L sun . The majority of galaxies display moderate-to-deep 9.7 μm amorphous silicate absorption, with OHM galaxies showing stronger average absorption and steeper 20-30 μm continuum emission than non-masing galaxies. Emission from multiple polycyclic aromatic hydrocarbons (PAHs), especially at 6.2, 7.7, and 11.3 μm, is detected in almost all systems. Fine-structure atomic emission (including [Ne II], [Ne III], [S III], and [S IV]) and multiple H 2 rotational transitions are observed in more than 90% of the sample. A subset of galaxies show emission from rarer atomic lines, such as [Ne V], [O IV], and [Fe II]. Fifty percent of the OHMs show absorption from water ice and hydrogenated amorphous carbon grains, while absorption features from CO 2 , HCN, C 2 H 2 , and crystalline silicates are also seen in several OHMs. Column densities of OH derived from 34.6 μm OH absorption are similar to those derived from 1667 MHz OH absorption in non-masing galaxies, indicating that the abundance of masing molecules is similar for both samples. This data paper presents full mid-infrared spectra for each galaxy, along with measurements of line fluxes and equivalent widths, absorption feature depths, and spectral indices.

Mid-Infrared Properties of OH Megamaser Host Galaxies. I. Spitzer IRS Low- and High-Resolution Spectroscopy

Science.gov (United States)

Willett, Kyle W.; Darling, Jeremy; Spoon, Henrik W. W.; Charmandaris, Vassilis; Armus, Lee

2011-03-01

We present mid-infrared spectra and photometry from the Infrared Spectrograph on the Spitzer Space Telescope for 51 OH megamasers (OHMs), along with 15 galaxies confirmed to have no megamaser emission above L OH = 102.3 L sun. The majority of galaxies display moderate-to-deep 9.7 μm amorphous silicate absorption, with OHM galaxies showing stronger average absorption and steeper 20-30 μm continuum emission than non-masing galaxies. Emission from multiple polycyclic aromatic hydrocarbons (PAHs), especially at 6.2, 7.7, and 11.3 μm, is detected in almost all systems. Fine-structure atomic emission (including [Ne II], [Ne III], [S III], and [S IV]) and multiple H2 rotational transitions are observed in more than 90% of the sample. A subset of galaxies show emission from rarer atomic lines, such as [Ne V], [O IV], and [Fe II]. Fifty percent of the OHMs show absorption from water ice and hydrogenated amorphous carbon grains, while absorption features from CO2, HCN, C2H2, and crystalline silicates are also seen in several OHMs. Column densities of OH derived from 34.6 μm OH absorption are similar to those derived from 1667 MHz OH absorption in non-masing galaxies, indicating that the abundance of masing molecules is similar for both samples. This data paper presents full mid-infrared spectra for each galaxy, along with measurements of line fluxes and equivalent widths, absorption feature depths, and spectral indices.

THE SPITZER INFRARED SPECTROGRAPH SURVEY OF T TAURI STARS IN TAURUS

International Nuclear Information System (INIS)

Furlan, E.; Luhman, K. L.; Espaillat, C.

2011-01-01

We present 161 Spitzer Infrared Spectrograph (IRS) spectra of T Tauri stars and young brown dwarfs in the Taurus star-forming region. All of the targets were selected based on their infrared excess and are therefore surrounded by protoplanetary disks; they form the complete sample of all available IRS spectra of T Tauri stars with infrared excesses in Taurus. We also present the IRS spectra of seven Class 0/I objects in Taurus to complete the sample of available IRS spectra of protostars in Taurus. We use spectral indices that are not significantly affected by extinction to distinguish between envelope- and disk-dominated objects. Together with data from the literature, we construct spectral energy distributions for all objects in our sample. With spectral indices derived from the IRS spectra we infer disk properties such as dust settling and the presence of inner disk holes and gaps. We find a transitional disk frequency, which is based on objects with unusually large 13-31 μm spectral indices indicative of a wall surrounding an inner disk hole, of about 3%, and a frequency of about 20% for objects with unusually large 10 μm features, which could indicate disk gaps. The shape and strength of the 10 μm silicate emission feature suggests weaker 10 μm emission and more processed dust for very low mass objects and brown dwarfs (spectral types M6-M9). These objects also display weaker infrared excess emission from their disks, but do not appear to have more settled disks than their higher-mass counterparts. We find no difference for the spectral indices and properties of the dust between single and multiple systems.

Matrix-isolation FT-IR spectra and theoretical study of dimethyl sulfate

Science.gov (United States)

Borba, Ana; Gómez-Zavaglia, Andrea; Simões, Pedro N. N. L.; Fausto, Rui

2005-05-01

The preferred conformations of dimethyl sulfate and their vibrational spectra were studied by matrix-isolation FT-IR spectroscopy and theoretical methods (DFT and MP2, with basis sets of different sizes, including the quadruple-zeta, aug-cc-pVQZ basis). Conformer GG (of C 2 symmetry and exhibiting O sbnd S sbnd O sbnd C dihedral angles of 74.3°) was found to be the most stable conformer in both the gaseous phase and isolated in argon. Upon annealing of the matrix, the less stable observed conformer (GT; with C 1 symmetry) quickly converts to the GG conformer, with the resulting species being embedded in a matrix-cage which corresponds to the most stable matrix-site for GG form. The highest energy TT conformer, which was assumed to be the most stable conformer in previous studies, is predicted by the calculations to have a relative energy of ca. 10 kJ mol -1 and was not observed in the spectra of the matrix-isolated compound.

Characterization by Fourier transform infrared spectroscopy (FT-IR) and 2D IR correlation spectroscopy of a carbosilane dendrimer with peripheral ammonium groups

International Nuclear Information System (INIS)

Popescu, Maria-Cristina; Gómez, Rafael; Mata, Fco Javier de la; Rasines, Beatriz; Simionescu, Bogdan C.

2013-01-01

Fourier transform infrared spectroscopy and 2D correlation spectroscopy were used to study the microstructural changes occurring on heating of a new carbosilane dendrimer with peripheral ammonium groups. Temperature-dependent spectral variations in the 3,010–2,710, 1,530–1,170, and 1,170–625 cm −1 regions were monitored during the heating process. The dependence, on temperature, of integral absorptions and position of spectral bands was established and the spectral modifications associated with molecular conformation rearrangements, allowing molecular shape changes, were found. Before 180 °C, the studied carbosilane dendrimer proved to be stable, while at higher temperatures it oxidizes and Si–O groups appear. 2D IR correlation spectroscopy gives new information about the effect of temperature on the structure and dynamics of the system. Synchronous and asynchronous spectra indicate that, at low temperature, conformational changes of CH 3 and CH 3 –N + groups take place first. With increasing temperature, the intensity variation of the CH 2 , C–N, Si–C and C–C groups from the dendritic core is faster than that of the terminal units. This indicates that, with increasing temperature, the segments of the dendritic core obtain enough energy to change their conformation more easily as compared to the terminal units, due to their internal flexibility.

Probing Large-scale Coherence between Spitzer IR and Chandra X-Ray Source-subtracted Cosmic Backgrounds

Energy Technology Data Exchange (ETDEWEB)

Cappelluti, N.; Urry, M. [Yale Center for Astronomy and Astrophysics, P.O. Box 208120, New Haven, CT 06520 (United States); Arendt, R. [University of Maryland, Baltimore County, 1000 Hilltop Circle, Baltimore, MD 21250 (United States); Kashlinsky, A. [Observational Cosmology Laboratory, NASA Goddard Space Flight Center, Code 665, Greenbelt, MD 20771 (United States); Li, Y.; Hasinger, G. [Institute for Astronomy, University of Hawaii, 2680 Woodlawn Drive, Honolulu, HI 96822 (United States); Helgason, K. [Department of Astronomy, Yale University, P.O. Box 208101, New Haven, CT 06520 (United States); Natarajan, P. [Max Planck Institute for Astrophysics, Karl-Schwarzschild-Str. 1, D-85748 Garching (Germany); Finoguenov, A. [Max-Planck-Institut für extraterrestrische Physik, Postfach 1312, D-85741, Garching bei München (Germany)

2017-09-20

We present new measurements of the large-scale clustering component of the cross-power spectra of the source-subtracted Spitzer -IRAC cosmic infrared background and Chandra -ACIS cosmic X-ray background surface brightness fluctuations Our investigation uses data from the Chandra Deep Field South, Hubble Deep Field North, Extended Groth Strip/AEGIS field, and UDS/SXDF surveys, comprising 1160 Spitzer hours and ∼12 Ms of Chandra data collected over a total area of 0.3 deg{sup 2}. We report the first (>5 σ ) detection of a cross-power signal on large angular scales >20″ between [0.5–2] keV and the 3.6 and 4.5 μ m bands, at ∼5 σ and 6.3 σ significance, respectively. The correlation with harder X-ray bands is marginally significant. Comparing the new observations with existing models for the contribution of the known unmasked source population at z < 7, we find an excess of about an order of magnitude at 5 σ confidence. We discuss possible interpretations for the origin of this excess in terms of the contribution from accreting early black holes (BHs), including both direct collapse BHs and primordial BHs, as well as from scattering in the interstellar medium and intra-halo light.

Recent Advances in IR and UV/VIS Spectroscopic Characterization of the C76 and C84 Isomers of D2 Symmetry

Directory of Open Access Journals (Sweden)

Tamara Jovanović

2014-01-01

Full Text Available The stable isomers of the higher fullerenes C76 and C84 with D2 symmetry as well as the basic fullerenes C60 and C70 were isolated from carbon soot and characterized by the new and advanced methods, techniques, and processes. The validity of several semiempirical, ab initio, and DFT theoretical calculations in predicting the general pattern of IR absorption and the vibrational frequencies, as well as the molecular electronic structure of the C76 and C84 isomers of D2 symmetry, is confirmed, based on recent experimental results. An excellent correlation was found between the previously reported theoretical data and the recently obtained experimental results for these molecules over the relevant spectral range for the identification of fullerenes. These results indicate that there are no errors in the calculations in the significant spectral regions, the assumptions that were based on previous comparisons with partial experimental results. Isolated fullerenes are important for their applications in electronic and optical devices, solar cells, optical limiting, sensors, polymers, nanophotonic materials, diagnostic and therapeutic agents, health and environment protection, and so forth.

FTIR measurements of mid-IR absorption spectra of gaseous fatty acid methyl esters at T=25–500 °C

International Nuclear Information System (INIS)

Campbell, M.F.; Freeman, K.G.; Davidson, D.F.; Hanson, R.K.

2014-01-01

Gas-phase mid-infrared (IR) absorption spectra (2500–3400 cm −1 ) for eleven fatty acid methyl esters (FAMEs) have been quantitatively measured at temperatures between 25 and 500 °C using an FTIR spectrometer with a resolution of 1 cm −1 . Using these spectra, the absorption cross section at 3.39 μm, corresponding to the monochromatic output of a helium–neon laser, is reported for each of these fuels as a function of temperature. The data indicate that the 3.39 μm cross section values of saturated FAMEs vary linearly with the logarithm of the number of C-H bonds in the molecule. - Highlights: • Infrared spectra of 11 fatty acid methyl esters (C 3 –C 11 ) have been measured. • A linear relationship for predicting 3.39 μm cross section values is proposed. • A molecule’s integrated area is linearly related to its number of C-H bonds. • Mono-unsaturation decreases cross section values

Clean and contaminated TiD2 films: Fabrication and Auger spectra

International Nuclear Information System (INIS)

Malinowski, M.E.

1978-01-01

Clean and intentionally contaminated stoichiometric TiD 2 thin films have been formed under controlled conditions and the surface compositions of the films measured using Auger electron spectroscopy. The unique ultrahigh vacuum system used to fabricate the films is described in detail. In addition, the Auger spectra of clean and CO- and CO 2 -contaminated films, before and after deuteriding, are presented. The MVV and LMV peaks in the differential spectrum of TiD 2 are significantly different from the corresponding peaks in the Ti spectrum, presumably a result of the deuteride formation. Films intentionally contaminated with CO and CO 2 have Auger spectra with oxygen peaks and carbide-like carbon peaks. The C and O peak heights and shapes for Ti exposed to CO and CO 2 do not change upon formation of TiD 2 . In addition, for each of these gases, a definite ratio of C/O peak heights was observed: For CO, the C/O ratio was approx.1.3, while for CO 2 it was approx.0.58. Both ratios were independent of gas exposures up to approx.1 Torr s

Spitzer IRS Spectroscopy of the 10 Myr-Old EF Cha Debris Disk: Evidence for Phyllosilicate-Rich Dust in the Terrestrial Zone

Science.gov (United States)

Currie, Thayne; Lisse, Carey M.; Sicillia-Aguilar, Aurora; Rieke, George H.; Su, Kate Y. L.

2011-01-01

We describe Spitzer IRS spectroscopic observations of the approx. 10 Myr-old star, EF Chao Compositional modeling of the spectra from 5 micron to 35 micron confirms that it is surrounded by a luminous debris disk with L(sub D)/L(sub *) approx. 10(exp -3), containing dust with temperatures between 225 K and 430 K characteristic of the terrestrial zone. The EF Cha spectrum shows evidence for many solid-state features, unlike most cold, low-luminosity debris disks but like some other 10-20 Myr-old luminous, warm debris disks (e.g. HD 113766A). The EF Cha debris disk is unusually rich in a species or combination of species whose emissivities resemble that of finely-powdered, laboratory-measured phyllosilicate species (talc, saponite, and smectite), which are likely produced by aqueous alteration of primordial anhydrous rocky materials. The dust and, by inference, the parent bodies of the debris also contain abundant amorphous silicates and metal sulfides, and possibly water ice. The dust's total olivine to pyroxene ratio of approx. 2 also provides evidence of aqueous alteration. The large mass volume of grains with sizes comparable to or below the radiation blow-out limit implies that planetesimals may be colliding at a rate high enough to yield the emitting dust but not so high as to devolatize the planetesimals via impact processing. Because phyllosilicates are produced by the interactions between anhydrous rock and warm, reactive water, EF Cha's disk is a likely signpost for water delivery to the terrestrial zone of a young planetary system.

IPHAS A-TYPE STARS WITH MID-INFRARED EXCESSES IN SPITZER SURVEYS

International Nuclear Information System (INIS)

Hales, Antonio S.; Barlow, Michael J.; Drew, Janet E.; Unruh, Yvonne C.; Greimel, Robert; Irwin, Michael J.; Gonzalez-Solares, Eduardo

2009-01-01

We have identified 17 A-type stars in the Galactic Plane that have mid-infrared (mid-IR) excesses at 8 μm. From observed colors in the (r' - Hα) - (r' - i') plane, we first identified 23,050 early A-type main-sequence (MS) star candidates in the Isaac Newton Photometric H-Alpha Survey (IPHAS) point source database that are located in Spitzer Galactic Legacy Mid-Plane Survey Extraordinaire Galactic plane fields. Imposing the requirement that they be detected in all seven Two Micron All Sky Survey and Infrared Astronomical Satellite bands led to a sample of 2692 candidate A-type stars with fully sampled 0.6 to 8 μm spectral energy distributions (SEDs). Optical classification spectra of 18 of the IPHAS candidate A-type MS stars showed that all but one could be well fitted using MS A-type templates, with the other being an A-type supergiant. Out of the 2692 A-type candidates 17 (0.6%) were found to have 8 μm excesses above the expected photospheric values. Taking into account non-A-Type contamination estimates, the 8 μm excess fraction is adjusted to ∼0.7%. The distances to these sources range from 0.7 to 2.5 kpc. Only 10 out of the 17 excess stars had been covered by Spitzer MIPSGAL survey fields, of which five had detectable excesses at 24 μm. For sources with excesses detected in at least two mid-IR wavelength bands, blackbody fits to the excess SEDs yielded temperatures ranging from 270 to 650 K, and bolometric luminosity ratios L IR /L * from 2.2 x 10 -3 - 1.9 x 10 -2 , with a mean value of 7.9 x 10 -3 (these bolometric luminosities are lower limits as cold dust is not detectable by this survey). Both the presence of mid-IR excesses and the derived bolometric luminosity ratios are consistent with many of these systems being in the planet-building transition phase between the early protoplanetary disk phase and the later debris disk phase.

Experimental and theoretical studies on IR, Raman, and UV-Vis spectra of quinoline-7-carboxaldehyde.

Science.gov (United States)

Kumru, M; Küçük, V; Kocademir, M; Alfanda, H M; Altun, A; Sarı, L

2015-01-05

Spectroscopic properties of quinoline-7-carboxaldehyde (Q7C) have been studied in detail both experimentally and theoretically. The FT-IR (4000-50 cm(-1)), FT-Raman (4000-50 cm(-1)), dispersive-Raman (3500-50 cm(-1)), and UV-Vis (200-400 nm) spectra of Q7C were recorded at room temperature (25 °C). Geometry parameters, potential energy surface about CCH(O) bond, harmonic vibrational frequencies, IR and Raman intensities, UV-Vis spectrum, and thermodynamic characteristics (at 298.15K) of Q7C were computed at Hartree-Fock (HF) and density functional B3LYP levels employing the 6-311++G(d,p) basis set. Frontier molecular orbitals, molecular electrostatic potential, and Mulliken charge analyses of Q7C have also been performed. Q7C has two stable conformers that are energetically very close to each other with slight preference to the conformer that has oxygen atom of the aldehyde away from the nitrogen atom of the quinoline. Copyright © 2014 Elsevier B.V. All rights reserved.

Vibrational investigation on FT-IR and FT-Raman spectra, IR intensity, Raman activity, peak resemblance, ideal estimation, standard deviation of computed frequencies analyses and electronic structure on 3-methyl-1,2-butadiene using HF and DFT (LSDA/B3LYP/B3PW91) calculations.

Science.gov (United States)

Ramalingam, S; Jayaprakash, A; Mohan, S; Karabacak, M

2011-11-01

FT-IR and FT-Raman (4000-100 cm(-1)) spectral measurements of 3-methyl-1,2-butadiene (3M12B) have been attempted in the present work. Ab-initio HF and DFT (LSDA/B3LYP/B3PW91) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies, IR intensities and Raman activities. Complete vibrational assignments on the observed spectra are made with vibrational frequencies obtained by HF and DFT (LSDA/B3LYP/B3PW91) at 6-31G(d,p) and 6-311G(d,p) basis sets. The results of the calculations have been used to simulate IR and Raman spectra for the molecule that showed good agreement with the observed spectra. The potential energy distribution (PED) corresponding to each of the observed frequencies are calculated which confirms the reliability and precision of the assignment and analysis of the vibrational fundamentals modes. The oscillation of vibrational frequencies of butadiene due to the couple of methyl group is also discussed. A study on the electronic properties such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The thermodynamic properties of the title compound at different temperatures reveal the correlations between standard heat capacities (C) standard entropies (S), and standard enthalpy changes (H). Crown Copyright © 2011. Published by Elsevier B.V. All rights reserved.

FT-IR spectra of the anti-HIV nucleoside analogue d4T (Stavudine). Solid state simulation by DFT methods and scaling by different procedures

Science.gov (United States)

Alcolea Palafox, M.; Kattan, D.; Afseth, N. K.

2018-04-01

A theoretical and experimental vibrational study of the anti-HIV d4T (stavudine or Zerit) nucleoside analogue was carried out. The predicted spectra in the three most stable conformers in the biological active anti-form of the isolated state were compared. Comparison of the conformers with those of the natural nucleoside thymidine was carried out. The calculated spectra were scaled by using different scaling procedures and three DFT methods. The TLSE procedure leads to the lowest error and is thus recommended for scaling. With the population of these conformers the IR gas-phase spectra were predicted. The crystal unit cell of the different polymorphism forms of d4T were simulated through dimer forms by using DFT methods. The scaled spectra of these dimer forms were compared. The FT-IR spectrum was recorded in the solid state in the 400-4000 cm-1 range. The respective vibrational bands were analyzed and assigned to different normal modes of vibration by comparison with the scaled vibrational values of the different dimer forms. Through this comparison, the polymorphous form of the solid state sample was identified. The study indicates that d4T exist only in the ketonic form in the solid state. The results obtained were in agreement with those determined in related anti-HIV nucleoside analogues.

Temporal Evolution of Water and Dust in Comet 9P/Tempel 1 after the Deep Impact Event, as Observed from Spitzer

Science.gov (United States)

Gicquel, Adeline; Bockelée-Morvan, D.; Kelley, M. S.; Woodward, C. E.; Wooden, D. H.

2010-10-01

The Deep Impact (DI) spacecraft encountered comet 9P/Tempel 1 on July 4th, 2005. The spacecraft released an impactor that collided with the comet nucleus and excavated (possibly unprocessed) cometary material in a prominent ejecta plume. Spectral maps covering 20'' x 67'' (1.85''/pixel) were acquired with the IRS instrument on the Spitzer Space Telescope at different times around the DI event: twice before impact (TI-41.3hrs and TI-22.9hrs) and twelve times after impact (between TI+0.67hrs and TI+1027hrs). These IRS observations are stored in the Spitzer data archive and presented by Lisse et al. (2006, Science 313, 635). We present the interpretation of 5.2-7.6 micrometer spectra obtained in the second order of the short-wavelength module (SL2). To reduce the contribution of artifacts in the spectra, 5x5 pixel extraction apertures (9.25''x9.25'') were used. The underlying continuum in the spectra provides information on the grain size distribution and color temperature of the dust ejecta. In order to determine the grain size distribution, we assumed that ejecta consist of a composition of both amorphous carbon and silicates. The grains are assumed to be spherical with sizes in range from 0.1 to 100 micrometers. We used the Mie theory to calculate the optical properties of each material and the temperature of the grain. We constrained the grain size distribution and velocities from the spectra and the temporal evolution of the dust flux. The dust mass and dust/gas ratio in the ejecta cloud are also derived and compared with other values published in the literature.

D-D neutron energy-spectra measurements in Alcator C

International Nuclear Information System (INIS)

Pappas, D.S.; Wysocki, F.J.; Furnstahl, R.J.

1982-08-01

Measurements of energy spectra of neutrons produced during high density (anti n/sub e/ > 2 x 10 14 cm -3 ) deuterium discharges have been performed using a proton-recoil (NE 213) spectrometer. A two foot section of light pipe (coupling the scintillator and photomultiplier) was used to extend the scintillator into a diagnostic viewing port to maximize the neutron detection efficiency while not imposing excessive magnetic shielding requirements. A derivative unfolding technique was used to deduce the energy spectra. The results showed a well defined peak at 2.5 MeV which was consistent with earlier neutron flux measurements on Alcator C that indicated the neutrons were of thermonuclear origin

Temperature-dependent mid-IR absorption spectra of gaseous hydrocarbons

International Nuclear Information System (INIS)

Klingbeil, Adam E.; Jeffries, Jay B.; Hanson, Ronald K.

2007-01-01

Quantitative mid-IR absorption spectra (2500-3400 cm -1 ) for 12 pure hydrocarbon compounds are measured at temperatures ranging from 25 to 500 deg. C using an FTIR spectrometer. The hydrocarbons studied are n-pentane, n-heptane, n-dodecane, 2,2,4-trimethyl-pentane (iso-octane), 2-methyl-butane, 2-methyl-pentane, 2,4,4-trimethyl-1-pentene, 2-methyl-2-butene, propene, toluene, m-xylene, and ethylbenzene. Room-temperature measurements of neat hydrocarbon vapor were made with an instrument resolution of both 0.1 and 1 cm -1 (FWHM) to confirm that the high-resolution setting was required only to resolve the propene absorption spectrum while the spectra of the other hydrocarbons could be resolved with 1 cm -1 resolution. High-resolution (0.1 cm -1 ), room-temperature measurements of neat hydrocarbons were made at low pressure (∼1 Torr, 133 Pa) and compared to measurements of hydrocarbon/N 2 mixtures at atmospheric pressure to verify that no pressure broadening could be observed over this pressure range. The temperature was varied between 25 and 500 o C for atmospheric-pressure measurements of hydrocarbon/N 2 mixtures (X hydrocarbon ∼0.06-1.5%) and it was found that the absorption cross section shows simple temperature-dependent behavior for a fixed wavelength over this temperature range. Comparisons with previous FTIR data over a limited temperature range and with high-resolution laser absorption data over a wide temperature range show good agreement

Warm Spitzer and Palomar near-IR secondary eclipse photometry of two hot Jupiters: WASP-48b and HAT-P-23b

Energy Technology Data Exchange (ETDEWEB)

O' Rourke, Joseph G.; Knutson, Heather A.; Désert, Jean-Michel [Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, CA 91125 (United States); Zhao, Ming [Department of Astronomy and Astrophysics, 525 Davey Laboratory, The Pennsylvania State University, University Park, PA 16802 (United States); Fortney, Jonathan J. [Department of Astronomy and Astrophysics, University of California, Santa Cruz, CA 95064 (United States); Burrows, Adam [Department of Astrophysical Sciences, Princeton University, Princeton, NJ 05844 (United States); Agol, Eric [Department of Astronomy, University of Washington, Box 351580, Seattle, WA 98195 (United States); Deming, Drake [Department of Astronomy, University of Maryland, College Park, MD 20742 (United States); Howard, Andrew W. [Institute for Astronomy, University of Hawaii, 2680 Woodlawn Drive, Honolulu, HI 96822 (United States); Lewis, Nikole K. [Department of Earth, Atmospheric, and Planetary Sciences, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States); Showman, Adam P. [Lunar and Planetary Laboratory, University of Arizona, Tucson, AZ 85721 (United States); Todorov, Kamen O. [Institute for Astronomy, ETH Zürich, Wolfgang-Pauli-Strasse 27, 8093 Zürich (Switzerland)

2014-02-01

We report secondary eclipse photometry of two hot Jupiters, WASP-48b and HAT-P-23b, at 3.6 and 4.5 μm taken with the InfraRed Array Camera aboard the Spitzer Space Telescope during the warm Spitzer mission and in the H and K{sub S} bands with the Wide Field IR Camera at the Palomar 200 inch Hale Telescope. WASP-48b and HAT-P-23b are Jupiter-mass and twice Jupiter-mass objects orbiting an old, slightly evolved F star and an early G dwarf star, respectively. In the H, K{sub S} , 3.6 μm, and 4.5 μm bands, respectively, we measure secondary eclipse depths of 0.047% ± 0.016%, 0.109% ± 0.027%, 0.176% ± 0.013%, and 0.214% ± 0.020% for WASP-48b. In the K{sub S} , 3.6 μm, and 4.5 μm bands, respectively, we measure secondary eclipse depths of 0.234% ± 0.046%, 0.248% ± 0.019%, and 0.309% ± 0.026% for HAT-P-23b. For WASP-48b and HAT-P-23b, respectively, we measure delays of 2.6 ± 3.9 minutes and 4.0 ± 2.4 minutes relative to the predicted times of secondary eclipse for circular orbits, placing 2σ upper limits on |ecos ω| of 0.0053 and 0.0080, both of which are consistent with circular orbits. The dayside emission spectra of these planets are well-described by blackbodies with effective temperatures of 2158 ± 100 K (WASP-48b) and 2154 ± 90 K (HAT-P-23b), corresponding to moderate recirculation in the zero albedo case. Our measured eclipse depths are also consistent with one-dimensional radiative transfer models featuring varying degrees of recirculation and weak thermal inversions or no inversions at all. We discuss how the absence of strong temperature inversions on these planets may be related to the activity levels and metallicities of their host stars.

Polycyclic Aromatic Hydrocarbon Emission in Spitzer /IRS Maps. II. A Direct Link between Band Profiles and the Radiation Field Strength

Energy Technology Data Exchange (ETDEWEB)

Stock, D. J.; Peeters, E., E-mail: dstock84@gmail.com [Department of Physics and Astronomy, University of Western Ontario, London, ON, N6A 3K7 (Canada)

2017-03-10

We decompose the observed 7.7 μ m polycyclic aromatic hydrocarbon (PAH) emission complexes in a large sample of over 7000 mid-infrared spectra of the interstellar medium using spectral cubes observed with the Spitzer /IRS-SL instrument. In order to fit the 7.7 μ m PAH emission complex we invoke four Gaussian components, which are found to be very stable in terms of their peak positions and widths across all of our spectra, and subsequently define a decomposition with fixed parameters, which gives an acceptable fit for all the spectra. We see a strong environmental dependence on the interrelationships between our band fluxes—in the H ii regions all four components are intercorrelated, while in the reflection nebulae (RNs) the inner and outer pairs of bands correlate in the same manner as previously seen for NGC 2023. We show that this effect arises because the maps of RNs are dominated by emission from strongly irradiated photodissociation regions, while the much larger maps of H ii regions are dominated by emission from regions much more distant from the exciting stars, leading to subtly different spectral behavior. Further investigation of this dichotomy reveals that the ratio of two of these components (centered at 7.6 and 7.8 μ m) is linearly related to the UV-field intensity (log G {sub 0}). We find that this relationship does not hold for sources consisting of circumstellar material, which are known to have variable 7.7 μ m spectral profiles.

Solvent effect in implicit/explicit model on FT-IR, 1H, 13C and 19F NMR, UV-vis and fluorescence spectra, linear, second- and third-nonlinear optical parameters of 2-(trifluoromethyl)benzoic acid: Experimental and computational study

Science.gov (United States)

Avcı, Davut; Altürk, Sümeyye; Tamer, Ömer; Kuşbazoğlu, Mustafa; Atalay, Yusuf

2017-09-01

FT-IR, 1H, 13C and 19F NMR, UV-vis and fluorescence spectra for 2-(trifluoromethyl)benzoic acid (2-TFMBA) were recorded. DFT//B3LYP/6-31++G(d,p) calculations were used to determine the optimized molecular geometry, vibrational frequencies, 1H, 13C and 19F GIAO-NMR chemical shifts of 2-TFMBA. The detailed assignments of vibrational frequencies were carried out on the basis of potential energy distribution (PED) by using VEDA program. TD-DFT/B3LYP/6-31++G(d,p) calculations with the PCM (polarizable continuum model) in ethanol and DMSO solvents based on implicit/explicit model and gas phase in the excited state were employed to investigate UV-vis absorption and fluorescence emission wavelengths. The UV-vis and emission spectra were given in ethanol and DMSO solvents, and the major contributions to the electronic transitions were obtained. In addition, the NLO parameters (β, γ and χ(3)) and frontier molecular orbital energies of 2-TFMBA were calculated by using B3LYP/6-31++G(d,p) level. The NLO parameters of 2-TFMBA were compared with that of para-Nitroaniline (pNA) and urea which are the typical NLO materials. The refractive index (n) is calculated by using the Lorentz-Lorenz equation to observe polarization behavior of 2-TFMBA in DMSO and ethanol solvents. In order to investigate intramolecular and hydrogen bonding interactions, NBO calculations were also performed by the same level. To sum up, considering the well-known biological role, photochemical properties of 2-TFMBA were discussed.

GPI Spectra of HR8799 C, D, and E in H-K Bands with KLIP Forward Modeling

Science.gov (United States)

Greenbaum, Alexandra Z.; Pueyo, Laurent; Ruffio, Jean-Baptiste; Wang, Jason J.; De Rosa, Robert J.; Aguilar, Jonathan; Rameau, Julien; Barman, Travis; Marois, Christian; Marley, Mark S.;

Identifying inter-residue resonances in crowded 2D {sup 13}C-{sup 13}C chemical shift correlation spectra of membrane proteins by solid-state MAS NMR difference spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Miao Yimin; Cross, Timothy A. [Florida State University, Department of Chemistry and Biochemistry (United States); Fu Riqiang, E-mail: rfu@magnet.fsu.edu [National High Magnet Field Lab (United States)

2013-07-15

The feasibility of using difference spectroscopy, i.e. subtraction of two correlation spectra at different mixing times, for substantially enhanced resolution in crowded two-dimensional {sup 13}C-{sup 13}C chemical shift correlation spectra is presented. With the analyses of {sup 13}C-{sup 13}C spin diffusion in simple spin systems, difference spectroscopy is proposed to partially separate the spin diffusion resonances of relatively short intra-residue distances from the longer inter-residue distances, leading to a better identification of the inter-residue resonances. Here solid-state magic-angle-spinning NMR spectra of the full length M2 protein embedded in synthetic lipid bilayers have been used to illustrate the resolution enhancement in the difference spectra. The integral membrane M2 protein of Influenza A virus assembles as a tetrameric bundle to form a proton-conducting channel that is activated by low pH and is essential for the viral lifecycle. Based on known amino acid resonance assignments from amino acid specific labeled samples of truncated M2 sequences or from time-consuming 3D experiments of uniformly labeled samples, some inter-residue resonances of the full length M2 protein can be identified in the difference spectra of uniformly {sup 13}C labeled protein that are consistent with the high resolution structure of the M2 (22-62) protein (Sharma et al., Science 330(6003):509-512, 2010)

OD bands in the IR spectra of a deuterated soda-lime-silica glass

Energy Technology Data Exchange (ETDEWEB)

Peuker, C.; Brzezinka, K.W.; Gaber, M.; Kohl, A.; Geissler, H. [Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin (Germany)

2001-07-01

IR spectra of a deuterated glass of the composition (in mol%) 16 Na{sub 2}O . 10 CaO . 74 SiO{sub 2} complete earlier spectroscopic studies on water-poor soda-lime-silica glasses. The approved IR spectroscopic method of the deuterium exchange allows a reliable assignment of the hydroxyl bands also in the case of glasses. By spectra comparison the assignment of the IR bands at 3500 and 2800 cm{sup -1} to hydroxyl groups with different hydrogen bonding is verified. The IR band at about 4500 cm{sup -1} is interpreted as both a combination of the stretching vibrations {nu}O-H and {nu}Si-OH and a combination of the stretching vibration {nu}O-H and the deformation vibration {delta}SiOH. The bands at 1763 and 1602 cm{sup -1} are attributed to combination vibrations of the glass network. (orig.)

THE SPITZER INFRARED SPECTROGRAPH DEBRIS DISK CATALOG. II. SILICATE FEATURE ANALYSIS OF UNRESOLVED TARGETS

Energy Technology Data Exchange (ETDEWEB)

Mittal, Tushar [Department of Earth and Planetary Science, University of California Berkeley, Berkeley, CA 94720-4767 (United States); Chen, Christine H. [Space Telescope Science Institute, 3700 San Martin Drive Baltimore, MD 21218 (United States); Jang-Condell, Hannah [Department of Physics and Astronomy, University of Wyoming, Laramie, WY 82071 (United States); Manoj, P. [Tata Institute of Fundamental Research, Homi Bhabha Road, Mumbai 400 005 (India); Sargent, Benjamin A. [Center for Imaging Science and Laboratory for Multiwavelength Astrophysics, Rochester Institute of Technology, 54 Lomb Memorial Drive, Rochester, NY 14623 (United States); Watson, Dan M. [Department of Physics and Astronomy, University of Rochester, Rochester, NY 14627 (United States); Lisse, Carey M., E-mail: cchen@stsci.edu [Johns Hopkins University Applied Physics Laboratory, 11100 Johns Hopkins Road, Laurel, MD 20723 (United States)

2015-01-10

During the Spitzer Space Telescope cryogenic mission, astronomers obtained Infrared Spectrograph (IRS) observations of hundreds of debris disk candidates that have been compiled in the Spitzer IRS Debris Disk Catalog. We have discovered 10 and/or 20 μm silicate emission features toward 120 targets in the catalog and modeled the IRS spectra of these sources, consistent with MIPS 70 μm observations, assuming that the grains are composed of silicates (olivine, pyroxene, forsterite, and enstatite) and are located either in a continuous disk with power-law size and surface density distributions or thin rings that are well-characterized using two separate dust grain temperatures. For systems better fit by the continuous disk model, we find that (1) the dust size distribution power-law index is consistent with that expected from a collisional cascade, q = 3.5-4.0, with a large number of values outside this range, and (2) the minimum grain size, a {sub min}, increases with stellar luminosity, L {sub *}, but the dependence of a {sub min} on L {sub *} is weaker than expected from radiation pressure alone. In addition, we also find that (3) the crystalline fraction of dust in debris disks evolves as a function of time with a large dispersion in crystalline fractions for stars of any particular stellar age or mass, (4) the disk inner edge is correlated with host star mass, and (5) there exists substantial variation in the properties of coeval disks in Sco-Cen, indicating that the observed variation is probably due to stochasticity and diversity in planet formation.

Signal-to-noise ratio of FT-IR CO gas spectra

DEFF Research Database (Denmark)

Bak, J.; Clausen, Sønnik

1999-01-01

in emission and transmission spectrometry, an investigation of the SNR in CO gas spectra as a function of spectral resolution has been carried out. We present a method to (1) determine experimentally the SNR at constant throughput, (2) determine the SNR on the basis of measured noise levels and Hitran......The minimum amount of a gaseous compound which can be detected and quantified with Fourier transform infrared (FT-IR) spectrometers depends on the signal-to-noise ratio (SNR) of the measured gas spectra. In order to use low-resolution FT-IR spectrometers to measure combustion gases like CO and CO2...... simulated signals, and (3) determine the SNR of CO from high to low spectral resolutions related to the molecular linewidth and vibrational-rotational lines spacing. In addition, SNR values representing different spectral resolutions but scaled to equal measurement times were compared. It was found...

Ultrafast vibrational spectroscopy (2D-IR) of CO{sub 2} in ionic liquids: Carbon capture from carbon dioxide’s point of view

Energy Technology Data Exchange (ETDEWEB)

Brinzer, Thomas; Berquist, Eric J.; Ren, Zhe; Dutta, Samrat; Johnson, Clinton A.; Krisher, Cullen S.; Lambrecht, Daniel S.; Garrett-Roe, Sean, E-mail: sgr@pitt.edu [Department of Chemistry, University of Pittsburgh, 219 Parkman Avenue, Pittsburgh, Pennsylvania 15260 (United States)

2015-06-07

The CO{sub 2}ν{sub 3} asymmetric stretching mode is established as a vibrational chromophore for ultrafast two-dimensional infrared (2D-IR) spectroscopic studies of local structure and dynamics in ionic liquids, which are of interest for carbon capture applications. CO{sub 2} is dissolved in a series of 1-butyl-3-methylimidazolium-based ionic liquids ([C{sub 4}C{sub 1}im][X], where [X]{sup −} is the anion from the series hexafluorophosphate (PF{sub 6}{sup −}), tetrafluoroborate (BF{sub 4}{sup −}), bis-(trifluoromethyl)sulfonylimide (Tf{sub 2}N{sup −}), triflate (TfO{sup −}), trifluoroacetate (TFA{sup −}), dicyanamide (DCA{sup −}), and thiocyanate (SCN{sup −})). In the ionic liquids studied, the ν{sub 3} center frequency is sensitive to the local solvation environment and reports on the timescales for local structural relaxation. Density functional theory calculations predict charge transfer from the anion to the CO{sub 2} and from CO{sub 2} to the cation. The charge transfer drives geometrical distortion of CO{sub 2}, which in turn changes the ν{sub 3} frequency. The observed structural relaxation timescales vary by up to an order of magnitude between ionic liquids. Shoulders in the 2D-IR spectra arise from anharmonic coupling of the ν{sub 2} and ν{sub 3} normal modes of CO{sub 2}. Thermal fluctuations in the ν{sub 2} population stochastically modulate the ν{sub 3} frequency and generate dynamic cross-peaks. These timescales are attributed to the breakup of ion cages that create a well-defined local environment for CO{sub 2}. The results suggest that the picosecond dynamics of CO{sub 2} are gated by local diffusion of anions and cations.

The CO2 Abundance in Comets C2012 K1 (PanSTARRS), C2012 K5 (LINEAR), and 290P Jager as Measured with Spitzer

Science.gov (United States)

McKay, Adam J.; Kelley, Michael S.P.; Cochran, Anita L.; Bodewits, Dennis; DiSanti, Michael A.; Dello Russo, Neil; Lisse, Carey M.

2015-01-01

Carbon dioxide is one of the most abundant ices present in comets and is therefore important for understanding cometary composition and activity. We present analysis of observations of CO2 and [O I] emission in three comets to measure the CO2 abundance and evaluate the possibility of employing observations of [O I] emission in comets as a proxy for CO2. We obtained NIR imaging sensitive to CO2 of comets C/2012 K1 (PanSTARRS), C/2012 K5 (LINEAR), and 290P/Jager with the IRAC instrument on Spitzer. We acquired observations of [O I] emission in these comets with the ARCES echelle spectrometer mounted on the 3.5-m telescope at Apache Point Observatory and observations of OH with the Swift observatory (PanSTARRS) and with Keck HIRES (Jager). The CO2/H2O ratios derived from the Spitzer images are 12.6 +/- 1.3% (PanSTARRS), 28.9 +/- 3.6% (LINEAR), and 31.3 +/- 4.2% (Jager). These abundances are derived under the assumption that contamination from CO emission is negligible. The CO2 abundance for PanSTARRS is close to the average abundance measured in comets at similar heliocentric distance to date, while the abundances measured for LINEAR and Jager are significantly larger than the average abundance. From the coma morphology observed in PanSTARRS and the assumed gas expansion velocity, we derive a rotation period for the nucleus of about 9.2 h. Comparison of H2O production rates derived from ARCES and Swift data, as well as other observations, suggest the possibility of sublimation from icy grains in the inner coma. We evaluate the possibility that the [O I] emission can be employed as a proxy for CO2 by comparing CO2/H2O ratios inferred from the [O I] lines to those measured directly by Spitzer. We find that for PanSTARRS we can reproduce the observed CO2 abundance to an accuracy of approximately 20%. For LINEAR and Jager, we were only able to obtain upper limits on the CO2 abundance inferred from the [O I] lines. These upper limits are consistent with the CO2 abundances

THE SPITZER INFRARED SPECTROGRAPH DEBRIS DISK CATALOG. I. CONTINUUM ANALYSIS OF UNRESOLVED TARGETS

Energy Technology Data Exchange (ETDEWEB)

Chen, Christine H. [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States); Mittal, Tushar [Department of Earth and Planetary Science, University of California Berkeley, Berkeley, CA 94720-4767 (United States); Kuchner, Marc [NASA Goddard Space Flight Center, Exoplanets and Stellar Astrophysics Laboratory, Code 667, Greenbelt, MD 20771 (United States); Forrest, William J.; Watson, Dan M. [Department of Physics and Astronomy, University of Rochester, Rochester, NY 14627 (United States); Lisse, Carey M. [Johns Hopkins University Applied Physics Laboratory, 11100 Johns Hopkins Road, Laurel, MD 20723 (United States); Manoj, P. [Tata Institute of Fundamental Research, Homi Bhabha Road, Mumbai 400 005 (India); Sargent, Benjamin A., E-mail: cchen@stsci.edu [Center for Imaging Science and Laboratory for Multiwavelength Astrophysics, Rochester Institute of Technology, 54 Lomb Memorial Drive, Rochester, NY 14623 (United States)

2014-04-01

During the Spitzer Space Telescope cryogenic mission, Guaranteed Time Observers, Legacy Teams, and General Observers obtained Infrared Spectrograph (IRS) observations of hundreds of debris disk candidates. We calibrated the spectra of 571 candidates, including 64 new IRAS and Multiband Imaging Photometer for Spitzer (MIPS) debris disks candidates, modeled their stellar photospheres, and produced a catalog of excess spectra for unresolved debris disks. For 499 targets with IRS excess but without strong spectral features (and a subset of 420 targets with additional MIPS 70 μm observations), we modeled the IRS (and MIPS data) assuming that the dust thermal emission was well-described using either a one- or two-temperature blackbody model. We calculated the probability for each model and computed the average probability to select among models. We found that the spectral energy distributions for the majority of objects (∼66%) were better described using a two-temperature model with warm (T {sub gr} ∼ 100-500 K) and cold (T {sub gr} ∼ 50-150 K) dust populations analogous to zodiacal and Kuiper Belt dust, suggesting that planetary systems are common in debris disks and zodiacal dust is common around host stars with ages up to ∼1 Gyr. We found that younger stars generally have disks with larger fractional infrared luminosities and higher grain temperatures and that higher-mass stars have disks with higher grain temperatures. We show that the increasing distance of dust around debris disks is inconsistent with self-stirred disk models, expected if these systems possess planets at 30-150 AU. Finally, we illustrate how observations of debris disks may be used to constrain the radial dependence of material in the minimum mass solar nebula.

THE SPITZER-WISE SURVEY OF THE ECLIPTIC POLES

International Nuclear Information System (INIS)

Jarrett, T. H.; Masci, F.; Cutri, R. M.; Marsh, K.; Padgett, D.; Tsai, C. W.; Cohen, M.; Wright, E.; Petty, S.; Stern, D.; Eisenhardt, P.; Mainzer, A.; Ressler, M.; Benford, D.; Blain, A.; Carey, S.; Surace, J.; Lonsdale, C.; Skrutskie, M.; Stanford, S.

2011-01-01

We have carried out a survey of the north and south ecliptic poles, EP-N and EP-S, respectively, with the Spitzer Space Telescope and the Wide-field Infrared Survey Explorer (WISE). The primary objective was to cross-calibrate WISE with the Spitzer and Midcourse Space Experiment (MSX) photometric systems by developing a set of calibration stars that are common to these infrared missions. The ecliptic poles were continuous viewing zones for WISE due to its polar-crossing orbit, making these areas ideal for both absolute and internal calibrations. The Spitzer IRAC and MIPS imaging survey covers a complete area of 0.40 deg 2 for the EP-N and 1.28 deg 2 for the EP-S. WISE observed the whole sky in four mid-infrared bands, 3.4, 4.6, 12, and 22 μm, during its eight-month cryogenic mission, including several hundred ecliptic polar passages; here we report on the highest coverage depths achieved by WISE, an area of ∼1.5 deg 2 for both poles. Located close to the center of the EP-N, the Sy-2 galaxy NGC 6552 conveniently functions as a standard calibrator to measure the red response of the 22 μm channel of WISE. Observations from Spitzer-IRAC/MIPS/IRS-LL and WISE show that the galaxy has a strong red color in the mid-infrared due to star-formation and the presence of an active galactic nucleus (AGN), while over a baseline >1 year the mid-IR photometry of NGC 6552 is shown to vary at a level less than 2%. Combining NGC 6552 with the standard calibrator stars, the achieved photometric accuracy of the WISE calibration, relative to the Spitzer and MSX systems, is 2.4%, 2.8%, 4.5%, and 5.7% for W1 (3.4 μm), W2 (4.6 μm), W3 (12 μm), and W4 (22 μm), respectively. The WISE photometry is internally stable to better than 0.1% over the cryogenic lifetime of the mission. The secondary objective of the Spitzer-WISE Survey was to explore the poles at greater flux-level depths, exploiting the higher angular resolution Spitzer observations and the exceptionally deep (in total

Spitzer - Hot & Colorful Student Activities

Science.gov (United States)

McDonald, D.; Rebull, L. M.; DeWolf, C.; Guastella, P.; Johnson, C. H.; Schaefers, J.; Spuck, T.; McDonald, J. G., III; DeWolf, T.; Brock, S.; Boerma, J.; Bemis, G.; Paulsen, K.; Yueh, N.; Peter, A.; Wassmer, W.; Haber, R.; Scaramucci, A.; Butchart, J.; Holcomb, A.; Karns, B.; Kennedy, S.; Siegel, R.; Weiser, S.

2009-01-01

In this poster, we present the results of several activities developed for the general science student to explore infrared light. The first activity involved measuring infrared radiation using an updated version of Newton's experiment of splitting white light and finding IR radiation. The second used Leslie's cube to allow students to observe different radiators, while the third used a modern infrared thermometer to measure and identify IR sources in an enclosed box. The last activity involved students making false-color images from narrow-band filter images from data sets from Spitzer Space Telescope, STScI Digitized Sky Survey and other sources. Using computer programs like Adobe Photoshop and free software such as ds9, Spot and Leopard, poster-like images were created by the students. This research is funded by the Spitzer Science Center (SSC) and the National Optical Astronomy Observatory (NOAO). Please see our companion poster, Johnson et al., on the science aspect of this program, and another poster on the educational aspects, Guastella et al.

Spitzer/infrared spectrograph investigation of mipsgal 24 μm compact bubbles: low-resolution observations

Energy Technology Data Exchange (ETDEWEB)

Nowak, M. [Département de Physique, École Normale Supérieure de Cachan, 61 Avenue du Président Wilson, F-94235 Cachan (France); Flagey, N. [Jet Propulsion Laboratory, California Institute of Technology, 4800 Oak Grove Drive, Pasadena, CA 91109 (United States); Noriega-Crespo, A.; Carey, S. J.; Van Dyk, S. D. [Spitzer Science Center, California Institute of Technology, 1200 East California Boulevard, MC 314-6, Pasadena, CA 91125 (United States); Billot, N. [Instituto de Radio Astronomía Milimétrica, Avenida Divina Pastora, 7, Local 20, E-18012 Granada (Spain); Paladini, R., E-mail: mathias.nowak@ens-cachan.fr [NASA Herschel Science Center, California Institute of Technology, Pasadena, CA 91125 (United States)

2014-12-01

We present Spitzer/InfraRed Spectrograph (IRS) low-resolution observations of 11 compact circumstellar bubbles from the MIPSGAL 24 μm Galactic plane survey. We find that this set of MIPSGAL bubbles (MBs) is divided into two categories and that this distinction correlates with the morphologies of the MBs in the mid-infrared (IR). The four MBs with central sources in the mid-IR exhibit dust-rich, low-excitation spectra, and their 24 μm emission is accounted for by the dust continuum. The seven MBs without central sources in the mid-IR have spectra dominated by high-excitation gas lines (e.g., [O IV] 26.0 μm, [Ne V] 14.3 and 24.3 μm, and [Ne III] 15.5 μm), and the [O IV] line accounts for 50% to almost 100% of the 24 μm emission in five of them. In the dust-poor MBs, the [Ne V] and [Ne III] line ratios correspond to high-excitation conditions. Based on comparisons with published IRS spectra, we suggest that the dust-poor MBs are highly excited planetary nebulae (PNs) with peculiar white dwarfs (e.g., Wolf-Rayet [WR] and novae) at their centers. The central stars of the four dust-rich MBs are all massive star candidates. Dust temperatures range from 40 to 100 K in the outer shells. We constrain the extinction along the lines of sight from the IRS spectra. We then derive distance, dust masses, and dust production rate estimates for these objects. These estimates are all consistent with the nature of the central stars. We summarize the identifications of MBs made to date and discuss the correlation between their mid-IR morphologies and natures. Candidate Be/B[e]/luminous blue variable and WR stars are mainly 'rings' with mid-IR central sources, whereas PNs are mostly 'disks' without mid-IR central sources. Therefore we expect that most of the 300 remaining unidentified MBs will be classified as PNs.

Proton spectra from 6.3 GeV/c deuteron break-up on H, D, C, Al and Bi nuclei

International Nuclear Information System (INIS)

Azhgirey, L.S.; Ignatenko, M.A.; Ivanov, V.V.; Kuznetsov, A.S.; Mescheryakov, M.G.; Razin, S.V.; Stoletov, G.D.; Vzorov, I.K.; Zhmyrov, V.N.

1977-01-01

The proton spectra from deuteron break-up on H, D, 12 C, 27 Al and 209 Bi nuclei were measured at an angle of 103 mrad (lab. system) in the momentum interval from 2.6 to 3.6 GeV/c. The measurements were made at the JINR synchrophasotron by one-arm magnetic spectrometer on-line with a computer. The extracted 6.3 GeV/c deuteron beam was incident on targets of CH 2 , CD 2 , C, Al and Bi at the thickness from 0.8 to 2 g/cm 2 . The flux of deuteron beam was equal to 5x10 8 -5x10 9 particles/pulse with a typical pulse length of 300 ms. The repetition rate was one pulse every 10 s. Proton peaks with the maximum at about 3.1 GeV/c and 280-300 MeV/c FWHM dominate in all the measured spectra. Experimental proton spectra are compared with calculations with the Reid, the Moravcsik Gartenhaus, the Hulten and the Gauss wave functions. The results, on the whole, are reasonably reproduced in the framework of the Glauber multiple scattering model taking into account the relativistic deformation of the deuteron wave function

Gas phase UV and IR absorption spectra of CxF2x+1CHO (x=1-4)

DEFF Research Database (Denmark)

Hashikawa, Y; Kawasaki, M; Waterland, RL

2004-01-01

The UV and IR spectra of CxF2x+1 CHO (x = 1-4) were investigated using computational and experimental techniques. CxF2x+1CHO (x = 1-4) have broad UV absorption features centered at 300-310 nm. The maximum absorption cross-section increases significantly and shifts slightly to the red with increased...

Characterization of Meldrum's acid derivative 5-(5-Ethyl-1,3,4-thiadiazol-2-ylamino)methylene-2,2-dimethyl-1,3-dioxane-4,6-dione by Raman and FT-IR spectroscopy and DFT calculations

Science.gov (United States)

de Toledo, T. A.; da Silva, L. E.; Teixeira, A. M. R.; Freire, P. T. C.; Pizani, P. S.

2015-07-01

In this study, the structural and vibrational properties of Meldrum's acid derivative 5-(5-Ethyl-1,3,4-thiadiazol-2-ylamino)methylene-2,2-dimethyl-1,3-dioxane-4,6-dione, C11H13N3O4S were studied combining experimental techniques such as Raman and FT-IR spectroscopy and density functional theory (DFT) calculations. The Raman and FT-IR spectra were recorded at room conditions in the regions from 80 to 3400 cm-1 and 400 to 4000 cm-1, respectively. Vibrational wavenumbers were predicted using DFT calculations with the hybrid functional B3LYP and basis set 6-31G(d,p). A comparison between experimental and theoretical data is provided for the Raman and FT-IR spectra. The descriptions of the normal modes were carried by means of potential energy distribution (PED).

Central Stars of Mid-Infrared Nebulae Discovered with Spitzer and WISE

Science.gov (United States)

Gvaramadze, V. V.; Kniazev, A. Y.

2017-02-01

Searches for compact mid-IR nebulae with the Spitzer Space Telescope and the Wide-field Infrared Survey Explorer (WISE), accompanied by spectroscopic observations of central stars of these nebulae led to the discovery of many dozens of massive stars at different evolutionary stages, of which the most numerous are candidate luminous blue variables (LBVs). In this paper, we give a census of candidate and confirmed Galactic LBVs revealed with Spitzer and WISE, and present some new results of spectroscopic observations of central stars of mid-IR nebulae.

Experimental bandstructure of the 5 d transition metal oxide IrO2

Science.gov (United States)

Kawasaki, Jason; Nie, Yuefeng; Uchida, Masaki; Schlom, Darrell; Shen, Kyle

2015-03-01

In the 5 d iridium oxides the close energy scales of spin-orbit coupling and electron-electron correlations lead to emergent quantum phenomena. Much research has focused on the ternary iridium oxides, e.g. the Ruddlesden-Poppers An + 1BnO3 n + 1 , which exhibit behavior from metal to antiferromagnetic insulator ground states, share common features with the cuprates, and may host a number of topological phases. The binary rutile IrO2 is another important 5 d oxide, which has technological importance for spintronics due to its large spin Hall effect and also applications in catalysis. IrO2 is expected to share similar physics as its perovskite-based cousins; however, due to bond-length distortions of the IrO6 octahedra in the rutile structure, the extent of similarities remains an open question. Here we use angle-resolved photoemission spectroscopy to perform momentum-resolved measurements of the electronic structure of IrO2 . IrO2 thin films were grown by molecular beam epitaxy on TiO2 (110) substrates using an Ir e-beam source and distilled ozone. Films were subsequently transferred through ultrahigh vacuum to a connected ARPES system. Combined with first-principles calculations we explore the interplay of spin-orbit coupling and correlations in IrO2 .

Structure, Stabilities, Thermodynamic Properties, and IR Spectra of Acetylene Clusters (C2H2)n=2-5.

Science.gov (United States)

Karthikeyan, S; Lee, Han Myoung; Kim, Kwang S

2010-10-12

There are no clear conclusions over the structures of the acetylene clusters. In this regard, we have carried out high-level calculations for acetylene clusters (C2H2)2-5 using dispersion-corrected density functional theory (DFT-D), Møller-Plesset second-order perturbation theory (MP2); and coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)] at the complete basis set limit. The lowest energy structure of the acetylene dimer has a T-shaped structure of C2v symmetry, but it is nearly isoenergetic to the displaced stacked structure of C2h symmetry. We find that the structure shows the quantum statistical distribution for configurations between the T-shaped and displaced stacked structures for which the average angle (|θ̃|) between two acetylene molecules would be 53-78°, close to the T-shaped structure. The trimer has a triangular structure of C3h symmetry. The tetramer has two lowest energy isomers of S4 and C2h symmetry in zero-point energy (ZPE)-uncorrected energy (ΔEe), but one lowest energy isomer of C2v symmetry in ZPE-corrected energy (ΔE0). For the pentamer, the global minimum structure is C1 symmetry with eight sets of T-type π-H interactions and a set of π-π interactions. Our high-level ab initio calculations are consistent with available experimental data.

Neon Abundances from a Spitzer/IRS Survey of Wolf-Rayet Stars

NARCIS (Netherlands)

Ignace, R.; Cassinelli, J.P.; Tracy, G.; Churchwell, E.B.; Lamers, H.J.G.L.M.

2007-01-01

We report on neon abundances derived from Spitzer high resolution spectral data of eight Wolf-Rayet (WR) stars using the forbidden line of [Ne III] 15.56 μm. Our targets include four WN stars of subtypes 4-7, and four WC stars of subtypes 4-7. We derive ion fraction abundances γ of Ne2+ for the

IL 6: 2D-IR spectroscopy: chemistry and biophysics in real time

International Nuclear Information System (INIS)

Bredenbeck, Jens

2010-01-01

Pulsed multidimensional experiments, daily business in the field of NMR spectroscopy, have been demonstrated only relatively recently in IR spectroscopy. Similar as nuclear spins in multidimensional NMR, molecular vibrations are employed in multidimensional IR experiments as probes of molecular structure and dynamics, albeit with femtosecond time resolution. Different types of multidimensional IR experiments have been implemented, resembling basic NMR experiments such as NOESY, COSY and EXSY. In contrast to one-dimensional linear spectroscopy, such multidimensional experiments reveal couplings and correlations of vibrations, which are closely linked to molecular structure and its change in time. The use of mixed IR/VIS pulse sequences further extends the potential of multidimensional IR spectroscopy, enabling studies of ultrafast non-equilibrium processes as well as surface specific, highly sensitive experiments. A UV/VIS pulse preceding the IR pulse sequence can be used to prepare the system under study in a non-equilibrium state. 2D-IR snapshots of the evolving non-equilibrium system are then taken, for example during a photochemical reaction or during the photo-cycle of a light sensitive protein. Preparing the system in a non-equilibrium state by UV/Vis excitation during the IR pulse sequence allows for correlating states of reactant and product of the light triggered process via their 2D-IR cross peaks - a technique that has been used to map the connectivity between different binding sites of a ligand as it migrates through a protein. Introduction of a non-resonant VIS pulse at the end of the IR part of the experiment allows to selectively up-convert the infrared signal of interfacial molecules to the visible spectral range by sum frequency generation. In this way, femtosecond interfacial 2D-IR spectroscopy can be implemented, achieving sub-monolayer sensitivity. (author)

A STUDY OF HEATING AND COOLING OF THE ISM IN NGC 1097 WITH HERSCHEL-PACS AND SPITZER-IRS

International Nuclear Information System (INIS)

Beirão, P.; Armus, L.; Helou, G.; Appleton, P. N.; Smith, J.-D. T.; Croxall, K. V.; Murphy, E. J.; Dale, D. A.; Draine, B. T.; Aniano, G.; Wolfire, M. G.; Bolatto, A. D.; Sandstrom, K. M.; Groves, B.; Schinnerer, E.; Rix, H.-W.; Brandl, B. R.; Crocker, A. F.; Hinz, J. L.; Kennicutt, R. C.

2012-01-01

NGC 1097 is a nearby Seyfert 1 galaxy with a bright circumnuclear starburst ring, a strong large-scale bar, and an active nucleus. We present a detailed study of the spatial variation of the far-infrared (FIR) [C II]158 μm and [O I]63 μm lines and mid-infrared H 2 emission lines as tracers of gas cooling, and of the polycyclic aromatic hydrocarbon (PAH) bands as tracers of the photoelectric heating, using Herschel-PACS and Spitzer-IRS infrared spectral maps. We focus on the nucleus and the ring, and two star-forming regions (Enuc N and Enuc S). We estimated a photoelectric gas heating efficiency ([C II]158 μm+[O I]63 μm)/PAH in the ring about 50% lower than in Enuc N and S. The average 11.3/7.7 μm PAH ratio is also lower in the ring, which may suggest a larger fraction of ionized PAHs, but no clear correlation with [C II]158 μm/PAH(5.5-14 μm) is found. PAHs in the ring are responsible for a factor of two more [C II]158 μm and [O I]63 μm emission per unit mass than PAHs in the Enuc S. spectral energy distribution (SED) modeling indicates that at most 25% of the FIR power in the ring and Enuc S can come from high-intensity photodissociation regions (PDRs), in which case G 0 ∼ 10 2.3 and n H ∼ 10 3.5 cm –3 in the ring. For these values of G 0 and n H , PDR models cannot reproduce the observed H 2 emission. Much of the H 2 emission in the starburst ring could come from warm regions in the diffuse interstellar medium that are heated by turbulent dissipation or shocks.

Rapid identification of Chinese Sauce liquor from different fermentation positions with FT-IR spectroscopy

Science.gov (United States)

Li, Changwen; Wei, Jiping; Zhou, Qun; Sun, Suqin

2008-07-01

FT-IR and two-dimensional correlation spectroscopy (2D-IR) technology were applied to discriminate Chinese Sauce liquor from different fermentation positions (top, middle and bottom of fermentation cellar) for the first time. The liquors at top, middle and bottom of fermentation cellar, possessed the characteristic peaks at 1731 cm -1, 1733 cm -1 and 1602 cm -1, respectively. In the 2D correlation infrared spectra, the differences were amplified. A strong auto-peak at 1725 cm -1 showed in the 2D spectra of the Top Liquor, which indicated that the liquor might contain some ester compounds. Different from Top Liquor, three auto-peaks at 1695, 1590 and 1480 cm -1 were identified in 2D spectra of Middle Liquor, which were the characteristic absorption of acid, lactate. In 2D spectra of Bottom Liquor, two auto-peaks at 1570 and 1485 cm -1 indicated that lactate was the major component. As a result, FT-IR and 2D-IR correlation spectra technology provided a rapid and effective method for the quality analysis of the Sauce liquor.

The optical spectra of 24 mu m galaxies in the cosmos field. I. Spitzer MIPS bright sources in the zCOSMOS-bright 10k catalog

NARCIS (Netherlands)

Caputi, K. I.; Lilly, S. J.; Aussel, H.; Sanders, D.; Frayer, D.; Le Fevre, O.; Renzini, A.; Zamorani, G.; Scodeggio, M.; Contini, T.; Scoville, N.; Carollo, C. M.; Hasinger, G.; Iovino, A.; Le Brun, V.; Le Floc'h, E.; Maier, C.; Mainieri, V.; Mignoli, M.; Salvato, M.; Schiminovich, D.; Silverman, J.; Surace, J.; Tasca, L.; Abbas, U.; Bardelli, S.; Bolzonella, M.; Bongiorno, A.; Bottini, D.; Capak, P.; Cappi, A.; Cassata, P.; Cimatti, A.; Cucciati, O.; de la Torre, S.; de Ravel, L.; Franzetti, P.; Fumana, M.; Garilli, B.; Halliday, C.; Ilbert, O.; Kampczyk, P.; Kartaltepe, J.; Kneib, J. -P.; Knobel, C.; Kovac, K.; Lamareille, F.; Leauthaud, A.; Le Borgne, J. F.; Maccagni, D.; Marinoni, C.; McCracken, H.; Meneux, B.; Oesch, P.; Pello, R.; Perez-Montero, E.; Porciani, C.; Ricciardelli, E.; Scaramella, R.; Scarlata, C.; Tresse, L.; Vergani, D.; Walcher, J.; Zamojski, M.; Zucca, E.

2008-01-01

We study zCOSMOS-bright optical spectra for 609 Spitzer MIPS 24 mu m-selected galaxies with S-24 (mu m) > 0: 30 mJy and I <22.5 (AB mag) over 1.5 deg(2) of the COSMOS field. From emission-line diagnostics we find the following: (1) SFRs derived from the observed H alpha lambda 6563 and H beta lambda

Spin orientations of the spin-half Ir(4+) ions in Sr3NiIrO6, Sr2IrO4, and Na2IrO3: Density functional, perturbation theory, and Madelung potential analyses.

Science.gov (United States)

Gordon, Elijah E; Xiang, Hongjun; Köhler, Jürgen; Whangbo, Myung-Hwan

2016-03-21

The spins of the low-spin Ir(4+) (S = 1/2, d(5)) ions at the octahedral sites of the oxides Sr3NiIrO6, Sr2IrO4, and Na2IrO3 exhibit preferred orientations with respect to their IrO6 octahedra. We evaluated the magnetic anisotropies of these S = 1/2 ions on the basis of density functional theory (DFT) calculations including spin-orbit coupling (SOC), and probed their origin by performing perturbation theory analyses with SOC as perturbation within the LS coupling scheme. The observed spin orientations of Sr3NiIrO6 and Sr2IrO4 are correctly predicted by DFT calculations, and are accounted for by the perturbation theory analysis. As for the spin orientation of Na2IrO3, both experimental studies and DFT calculations have not been unequivocal. Our analysis reveals that the Ir(4+) spin orientation of Na2IrO3 should have nonzero components along the c- and a-axis directions. The spin orientations determined by DFT calculations are sensitive to the accuracy of the crystal structures employed, which is explained by perturbation theory analyses when interactions between adjacent Ir(4+) ions are taken into consideration. There are indications implying that the 5d electrons of Na2IrO3 are less strongly localized compared with those of Sr3NiIrO6 and Sr2IrO4. This implication was confirmed by showing that the Madelung potentials of the Ir(4+) ions are less negative in Na2IrO3 than in Sr3NiIrO6 and Sr2IrO4. Most transition-metal S = 1/2 ions do have magnetic anisotropies because the SOC induces interactions among their crystal-field split d-states, and the associated mixing of the states modifies only the orbital parts of the states. This finding cannot be mimicked by a spin Hamiltonian because this model Hamiltonian lacks the orbital degree of freedom, thereby leading to the spin-half syndrome. The spin-orbital entanglement for the 5d spin-half ions Ir(4+) is not as strong as has been assumed.

FT-IR, FT-Raman, NMR spectra, density functional computations of the vibrational assignments (for monomer and dimer) and molecular geometry of anticancer drug 7-amino-2-methylchromone

Science.gov (United States)

Mariappan, G.; Sundaraganesan, N.

2014-04-01

Vibrational assignments for the 7-amino-2-methylchromone (abbreviated as 7A2MC) molecule using a combination of experimental vibrational spectroscopic measurements and ab initio computational methods are reported. The optimized geometry, intermolecular hydrogen bonding, first order hyperpolarizability and harmonic vibrational wavenumbers of 7A2MC have been investigated with the help of B3LYP density functional theory method. The calculated molecular geometry parameters, the theoretically computed vibrational frequencies for monomer and dimer and relative peak intensities were compared with experimental data. DFT calculations using the B3LYP method and 6-31 + G(d,p) basis set were found to yield results that are very comparable to experimental IR and Raman spectra. Detailed vibrational assignments were performed with DFT calculations and the potential energy distribution (PED) obtained from the Vibrational Energy Distribution Analysis (VEDA) program. Natural Bond Orbital (NBO) study revealed the characteristics of the electronic delocalization of the molecular structure. 13C and 1H NMR spectra have been recorded and 13C and 1H nuclear magnetic resonance chemical shifts of the molecule have been calculated using the gauge independent atomic orbital (GIAO) method. Furthermore, All the possible calculated values are analyzed using correlation coefficients linear fitting equation and are shown strong correlation with the experimental data.

THE SPITZER SURVEY OF INTERSTELLAR CLOUDS IN THE GOULD BELT. IV. LUPUS V AND VI OBSERVED WITH IRAC AND MIPS

International Nuclear Information System (INIS)

Spezzi, Loredana; Vernazza, Pierre; Merin, Bruno; Allen, Lori E.; Evans, Neal J. II; Harvey, Paul M.; Joergensen, Jes K.; Bourke, Tyler L.; Peterson, Dawn; Cieza, Lucas A.; Dunham, Michael M.; Huard, Tracy L.; Tothill, Nick F. H.

2011-01-01

We present Gould's Belt (GB) Spitzer IRAC and MIPS observations of the Lupus V and VI clouds and discuss them in combination with near-infrared (2MASS) data. Our observations complement those obtained for other Lupus clouds within the frame of the Spitzer C ore to Disk(c2d) Legacy Survey. We found 43 young stellar object (YSO) candidates in Lupus V and 45 in Lupus VI, including two transition disks, using the standard c2d/GB selection method. None of these sources was classified as a pre-main-sequence star from previous optical, near-IR, and X-ray surveys. A large majority of these YSO candidates appear to be surrounded by thin disks (Class III; ∼79% in Lupus V and ∼87% in Lupus VI). These Class III abundances differ significantly from those observed for the other Lupus clouds and c2d/GB surveyed star-forming regions, where objects with optically thick disks (Class II) dominate the young population. We investigate various scenarios that can explain this discrepancy. In particular, we show that disk photoevaporation due to nearby OB stars is not responsible for the high fraction of Class III objects. The gas surface densities measured for Lupus V and VI lie below the star formation threshold (A V ∼ 8.6 mag), while this is not the case for other Lupus clouds. Thus, few Myr older age for the YSOs in Lupus V and VI with respect to other Lupus clouds is the most likely explanation of the high fraction of Class III objects in these clouds, while a higher characteristic stellar mass might be a contributing factor. Better constraints on the age and binary fraction of the Lupus clouds might solve the puzzle but require further observations.

THE SPITZER c2d SURVEY OF NEARBY DENSE CORES: JET AND MOLECULAR OUTFLOW ASSOCIATED WITH A YOUNG STELLAR OBJECT IN CORE A OF L1251

International Nuclear Information System (INIS)

Lee, Jeong-Eun; Kim, Il-Suk; Choi, Yunhee; Lee, Ho-Gyu; Shinn, Jong-Ho; Dunham, Michael M.; Evans, Neal J.; Kim, Chang Hee; Bourke, Tyler L.

2010-01-01

A long infrared jet has been discovered by the Spitzer c2d Legacy Program in core A of L1251. It is associated with a very embedded Class 0 object with an accretion luminosity of about 0.9 L sun derived by radiative transfer model fitting to the observed spectral energy distribution. Comparing the observed Infrared Array Camera colors along the infrared jet with those calculated from a model of an admixture of gas with a power-law temperature distribution indicates that the jet is possibly created by a paraboloidal bow shock propagating into the ambient medium of n(H 2 ) = 10 5 cm -3 . In addition, the variation of the power-law index along the jet suggests that the portion of hot gas decreases with distance from the jet engine. The molecular outflow in this region has been mapped for the first time using CO data. From the calculated outflow momentum flux, a very strong lower limit to the average accretion luminosity is 3.6 sin i/cos 3 i L sun , indicative of a decrease in the accretion rate with time.

FT-IR reflection spectra of single crystals: resolving phonons of different symmetry without using polarised radiation

Directory of Open Access Journals (Sweden)

METODIJA NAJDOSKI

2000-07-01

Full Text Available Fourier-transform infrared (FT-IR reflection spectra, asquired at nearnormal incidence, were recorded from single crystals belonging to six crystal systems: CsCr(SO42.12H2O (alum, cubic, K2CuCl2·2H2O (Mitscherlichite, tetragonal, CaCO3 (calcite, hexagonal, KHSO4 (mercallite, orthorhombic, CaSO4·2H2O (gypsum, monoclinic and CuSO4·5H2O (chalcantite, triclinic. The acquired IR reflection spectra were further transformed into absorption spectra, employing the Kramers-Kronig transformation. Except for the cubic alums, the spectra strongly depend on the crystal face from which they were recorded; this is a consequence of anisotropy. Phonons of a given symmetry (E-species, in tetragonal/hexagonal and B-species, in monoclinic crystals may be resolved without using a polariser. The spectrum may be simplified in the case of an orthorhombic crystal, as well. The longitudinal-optical (LO and transversal-optical (TO mode frequencies were calculated in the case of optically isotropic and the simplified spectra of optically uniaxial crystals.

THE SPITZER INFRARED SPECTROGRAPH SURVEY OF PROTOPLANETARY DISKS IN ORION A. I. DISK PROPERTIES

Energy Technology Data Exchange (ETDEWEB)

Kim, K. H. [Korea Astronomy and Space Science Institute (KASI), 776, Daedeokdae-ro, Yuseong-gu, Daejeon 305-348 (Korea, Republic of); Watson, Dan M.; Manoj, P.; Forrest, W. J. [Department of Physics and Astronomy, University of Rochester, Rochester, NY 14627 (United States); Furlan, Elise [Infrared Processing and Analysis Center, Caltech, 770 S. Wilson Avenue, Pasadena, CA 91125 (United States); Najita, Joan [National Optical Astronomy Observatory, 950 North Cherry Avenue, Tucson, AZ 85719 (United States); Sargent, Benjamin [Center for Imaging Science and Laboratory for Multiwavelength Astrophysics, Rochester Institute of Technology, 54 Lomb Memorial Dr., Rochester, NY 14623 (United States); Hernández, Jesús [Centro de Investigaciones de Astronomía, Apdo. Postal 264, Mérida 5101-A (Venezuela, Bolivarian Republic of); Calvet, Nuria [Department of Astronomy, University of Michigan, 830 Dennison Building, 500 Church Street, Ann Arbor, MI 48109 (United States); Adame, Lucía [Facultad de Ciencias Físico-Matemáticas, Universidad Autónoma de Nuevo León, Av. Universidad S/N, San Nicolás de los Garza, Nuevo León, C.P. 66451, México (Mexico); Espaillat, Catherine [Department of Astronomy, Boston University, 725 Commonwealth Avenue, Boston, MA 02215 (United States); Megeath, S. T. [Ritter Astrophysical Research Center, Department of Physics and Astronomy, University of Toledo, 2801 W. Bancroft St., Toledo, OH 43606 (United States); Muzerolle, James, E-mail: quarkosmos@kasi.re.kr [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States); and others

2016-09-01

We present our investigation of 319 Class II objects in Orion A observed by Spitzer /IRS. We also present the follow-up observations of 120 of these Class II objects in Orion A from the Infrared Telescope Facility/SpeX. We measure continuum spectral indices, equivalent widths, and integrated fluxes that pertain to disk structure and dust composition from IRS spectra of Class II objects in Orion A. We estimate mass accretion rates using hydrogen recombination lines in the SpeX spectra of our targets. Utilizing these properties, we compare the distributions of the disk and dust properties of Orion A disks with those of Taurus disks with respect to position within Orion A (Orion Nebular Cluster [ONC] and L1641) and with the subgroups by the inferred radial structures, such as transitional disks (TDs) versus radially continuous full disks (FDs). Our main findings are as follows. (1) Inner disks evolve faster than the outer disks. (2) The mass accretion rates of TDs and those of radially continuous FDs are statistically significantly displaced from each other. The median mass accretion rate of radially continuous disks in the ONC and L1641 is not very different from that in Taurus. (3) Less grain processing has occurred in the disks in the ONC compared to those in Taurus, based on analysis of the shape index of the 10 μ m silicate feature ( F {sub 11.3}/ F {sub 9.8}). (4) The 20–31 μ m continuum spectral index tracks the projected distance from the most luminous Trapezium star, θ {sup 1} Ori C. A possible explanation is UV ablation of the outer parts of disks.

Dust Processing in Supernova Remnants: Spitzer MIPS SED and IRS Observations

Science.gov (United States)

Hewitt, John W.; Petre, Robert; Katsuda Satoru; Andersen, M.; Rho, J.; Reach, W. T.; Bernard, J. P.

2011-01-01

We present Spitzer MIPS SED and IRS observations of 14 Galactic Supernova Remnants previously identified in the GLIMPSE survey. We find evidence for SNR/molecular cloud interaction through detection of [OI] emission, ionic lines, and emission from molecular hydrogen. Through black-body fitting of the MIPS SEDs we find the large grains to be warm, 29-66 K. The dust emission is modeled using the DUSTEM code and a three component dust model composed of populations of big grains, very small grains, and polycyclic aromatic hydrocarbons. We find the dust to be moderately heated, typically by 30-100 times the interstellar radiation field. The source of the radiation is likely hydrogen recombination, where the excitation of hydrogen occurred in the shock front. The ratio of very small grains to big grains is found for most of the molecular interacting SNRs to be higher than that found in the plane of the Milky Way, typically by a factor of 2--3. We suggest that dust shattering is responsible for the relative over-abundance of small grains, in agreement with prediction from dust destruction models. However, two of the SNRs are best fit with a very low abundance of carbon grains to silicate grains and with a very high radiation field. A likely reason for the low abundance of small carbon grains is sputtering. We find evidence for silicate emission at 20 $\\mu$m in their SEDs, indicating that they are young SNRs based on the strong radiation field necessary to reproduce the observed SEDs.

FT-Raman, FT-IR spectra and total energy distribution of 3-pentyl-2,6-diphenylpiperidin-4-one: DFT method.

Science.gov (United States)

Subashchandrabose, S; Saleem, H; Erdogdu, Y; Rajarajan, G; Thanikachalam, V

2011-11-01

FT-Raman and FT-IR spectra were recorded for 3-pentyl-2,6-diphenylpiperidin-4-one (PDPO) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, infrared and the Raman scattering intensities were computed using DFT/6-31G(d,p) level. Results obtained at this level of theory were used for a detailed interpretation of the infrared and Raman spectra, based on the total energy distribution (TED) of the normal modes. Molecular parameters such as bond lengths, bond angles and dihedral angles were calculated and compared with X-ray diffraction data. This comparison was good agreement. The intra-molecular charge transfer was calculated by means of natural bond orbital analysis (NBO). Hyperconjugative interaction energy was more during the π-π* transition. Energy gap of the molecule was found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable. Atomic charges of the carbon, nitrogen and oxygen were calculated using same level of calculation. Copyright © 2011 Elsevier B.V. All rights reserved.

FT-IR spectroscopic analyses of 2-(2-furanylmethylene) propanedinitrile

Science.gov (United States)

Soliman, H. S.; Eid, Kh. M.; Ali, H. A. M.; El-Mansy, M. A. M.; Atef, S. M.

2013-03-01

In the present work, a computational study for the optimized molecular structural parameters, thermo-chemical parameters, total dipole moment, HOMO-LUMO energy gap and a combined experimental and computational study for FT-IR spectra for 2-(2-furanylmethylene) propanedinitrile have been investigated using B3LYP utilizing 6-31G and 6-311G basis set. Our calculated results showed that the investigated compound possesses a dipole moment of 7.5 D and HOMO-LUMO energy gap of 3.92 eV using B3LYP/6-311G which indicates that our investigated compound is highly applicable for photovoltaic solar cell applications.

Electrical and mechanical anharmonicities from NIR-VCD spectra of compounds exhibiting axial and planar chirality: the cases of (S)-2,3-pentadiene and methyl-d(3) (R)- and (S)-[2.2]paracyclophane-4-carboxylate.

Science.gov (United States)

Abbate, Sergio; Longhi, Giovanna; Gangemi, Fabrizio; Gangemi, Roberto; Superchi, Stefano; Caporusso, Anna Maria; Ruzziconi, Renzo

2011-10-01

The IR and Near infrared (NIR) vibrational circular dichroism (VCD) spectra of molecules endowed with noncentral chirality have been investigated. Data for fundamental, first, and second overtone regions of (S)-2,3-pentadiene, exhibiting axial chirality, and methyl-d(3) (R)- and (S)-[2.2]paracyclophane-4-carboxylate, exhibiting planar chirality have been measured and analyzed. The analysis of NIR and IR VCD spectra was based on the local-mode model and the use of density functional theory (DFT), providing mechanical and electrical anharmonic terms for all CH-bonds. The comparison of experimental and calculated spectra is satisfactory and allows one to monitor fine details in the asymmetric charge distribution in the molecules: these details consist in the harmonic frequencies, in the principal anharmonicity constants, in both the atomic polar and axial tensors and in their first and second derivatives with respect to the CH-stretching coordinates. Copyright © 2011 Wiley-Liss, Inc.

Far IR spectra of Th(IV) halide complexes of some heterocyclic bases

International Nuclear Information System (INIS)

Srivastava, A.K.; Agarwal, R.K.; Srivastava, M.; Kapoor, V.; Srivastava, T.N.

1981-01-01

The synthesis and IR spectra of Th(IV) perchlorato, nitrato and thiocyanato complexes of some heterocyclic bases have been reported. Halogens are common ligands in coordination chemistry forming coordinate bonds with metals readily. Metal halogen (M-X) stretching bands show a strong absorption in the far-IR region. Very little information is available on Th-X stretching frequencies. In the present communication, adducts of Th(IV) halide with certain nitrogen heterocyclic bases such as pyridine, α-picoline, 2-amino pyridine, 2:4-lutidine, 2:6-lutidine, quinoline, 2,2'-bipyridine and 1,10-phenanthroline were synthesised and characterised. Experimental details are given. Results are presented and discussed. (author)

The molecular, electronic structures and vibrational spectra of metal-free, N,N'-dideuterio and magnesium tetra-2,3-pyridino-porphyrazines: Density functional calculations.

Science.gov (United States)

Liu, Zhongqiang; Zhang, Xianxi; Zhang, Yuexing; Li, Renjie; Jiang, Jianzhuang

2006-10-01

A theoretical investigation of the fully optimized geometries and electronic structures of the metal-free (TPdPzH(2)), N,N'-dideuterio (TPdPzD(2)), and magnesium (TPdPzMg) tetra-2,3-pyridino-porphyrazine has been conducted based on density functional theory. The optimized geometries at density functional theory level for these compounds are reported here for the first time. A comparison between the different molecules for the geometry, molecular orbital, and atomic charge is made. The substituent effect of the N atoms on the molecular structures of these compounds is discussed. The IR and Raman spectra for these three compounds have also been calculated at density functional B3LYP level using the 6-31G(d) basis set. Detailed assignments of the NH, NM, and pyridine ring vibrational bands in the IR and Raman spectra have been made based on assistance of animated pictures. The simulated IR spectra of TPdPzH(2) are compared with the experimental absorption spectra, and very good consistency has been found. The isotope effect on the IR and Raman spectra is also discussed.

Two-dimensional sum-frequency generation (2D SFG) reveals structure and dynamics of a surface-bound peptide

Science.gov (United States)

Laaser, Jennifer E.; Skoff, David R.; Ho, Jia-Jung; Joo, Yongho; Serrano, Arnaldo L.; Steinkruger, Jay D.; Gopalan, Padma; Gellman, Samuel H.; Zanni, Martin T.

2014-01-01

Surface-bound polypeptides and proteins are increasingly used to functionalize inorganic interfaces such as electrodes, but their structural characterization is exceedingly difficult with standard technologies. In this paper, we report the first two-dimensional sum-frequency generation (2D SFG) spectra of a peptide monolayer, which is collected by adding a mid-IR pulse shaper to a standard femtosecond SFG spectrometer. On a gold surface, standard FTIR spectroscopy is inconclusive about the peptide structure because of solvation-induced frequency shifts, but the 2D lineshapes, anharmonic shifts, and lifetimes obtained from 2D SFG reveal that the peptide is largely α-helical and upright. Random coil residues are also observed, which do not themselves appear in SFG spectra due to their isotropic structural distribution, but which still absorb infrared light and so can be detected by cross-peaks in 2D SFG spectra. We discuss these results in the context of peptide design. Because of the similar way in which the spectra are collected, these 2D SFG spectra can be directly compared to 2D IR spectra, thereby enabling structural interpretations of surface-bound peptides and biomolecules based on the well-studied structure/2D IR spectra relationships established from soluble proteins. PMID:24372101

SPITZER survey of dust grain processing in stable discs around binary post-AGB stars

NARCIS (Netherlands)

Gielen, C.; van Winckel, H.; Min, M.; Waters, L.B.F.M.; Lloyd Evans, T.

2008-01-01

Aims. We investigate the mineralogy and dust processing in the circumbinary discs of binary post-AGB stars using high-resolution TIMMI2 and SPITZER infrared spectra. Methods: We perform a full spectral fitting to the infrared spectra using the most recent opacities of amorphous and crystalline dust

A STUDY OF HEATING AND COOLING OF THE ISM IN NGC 1097 WITH HERSCHEL-PACS AND SPITZER-IRS

Energy Technology Data Exchange (ETDEWEB)

Beirao, P.; Armus, L. [Spitzer Science Center, California Institute of Technology, Pasadena, CA 91125 (United States); Helou, G. [Infrared Processing and Analysis Center, California Institute of Technology, Pasadena, CA 91125 (United States); Appleton, P. N. [NASA Herschel Science Center, California Institute of Technology, Pasadena, CA 91125 (United States); Smith, J.-D. T.; Croxall, K. V. [Department of Physics and Astronomy, Mail Drop 111, University of Toledo, 2801 West Bancroft Street, Toledo, OH 43606 (United States); Murphy, E. J. [Carnegie Observatories, Pasadena, CA 91101 (United States); Dale, D. A. [Department of Physics and Astronomy, University of Wyoming, Laramie, WY 82071 (United States); Draine, B. T.; Aniano, G. [Department of Astrophysical Sciences, Princeton University, Princeton, NJ 08544 (United States); Wolfire, M. G.; Bolatto, A. D. [Department of Astronomy, University of Maryland, College Park, MD 20742 (United States); Sandstrom, K. M.; Groves, B.; Schinnerer, E.; Rix, H.-W. [Max-Planck-Institut fuer Astronomie, Koenigstuhl 17, 69117 Heidelberg (Germany); Brandl, B. R. [Leiden Observatory, Leiden University, P.O. Box 9513, 2300 RA Leiden (Netherlands); Crocker, A. F. [Department of Astronomy, University of Massachusetts, Amherst, MA 01003 (United States); Hinz, J. L. [Steward Observatory, University of Arizona, Tucson, AZ 85721 (United States); Kennicutt, R. C., E-mail: pedro@ipac.caltech.edu [Institute of Astronomy, University of Cambridge, Madingley Road, Cambridge CB3 0HA (United Kingdom); and others

2012-06-01

NGC 1097 is a nearby Seyfert 1 galaxy with a bright circumnuclear starburst ring, a strong large-scale bar, and an active nucleus. We present a detailed study of the spatial variation of the far-infrared (FIR) [C II]158 {mu}m and [O I]63 {mu}m lines and mid-infrared H{sub 2} emission lines as tracers of gas cooling, and of the polycyclic aromatic hydrocarbon (PAH) bands as tracers of the photoelectric heating, using Herschel-PACS and Spitzer-IRS infrared spectral maps. We focus on the nucleus and the ring, and two star-forming regions (Enuc N and Enuc S). We estimated a photoelectric gas heating efficiency ([C II]158 {mu}m+[O I]63 {mu}m)/PAH in the ring about 50% lower than in Enuc N and S. The average 11.3/7.7 {mu}m PAH ratio is also lower in the ring, which may suggest a larger fraction of ionized PAHs, but no clear correlation with [C II]158 {mu}m/PAH(5.5-14 {mu}m) is found. PAHs in the ring are responsible for a factor of two more [C II]158 {mu}m and [O I]63 {mu}m emission per unit mass than PAHs in the Enuc S. spectral energy distribution (SED) modeling indicates that at most 25% of the FIR power in the ring and Enuc S can come from high-intensity photodissociation regions (PDRs), in which case G{sub 0} {approx} 10{sup 2.3} and n{sub H} {approx} 10{sup 3.5} cm{sup -3} in the ring. For these values of G{sub 0} and n{sub H}, PDR models cannot reproduce the observed H{sub 2} emission. Much of the H{sub 2} emission in the starburst ring could come from warm regions in the diffuse interstellar medium that are heated by turbulent dissipation or shocks.

Investigation of IR absorption spectra of oral cavity bacteria

Science.gov (United States)

Belikov, Andrei V.; Altshuler, Gregory B.; Moroz, Boris T.; Pavlovskaya, Irina V.

1996-12-01

The results of comparative investigation for IR and visual absorption spectra of oral cavity bacteria are represented by this paper. There are also shown the main differences in absorption spectra of such pure bacteria cultures as : E- coli, Candida, Staph, Epidermidis, and absorption spectra of bacteria colonies cultured in tooth root canals suspected to harbour several endodontical problems. The results of experimental research targeted to investigate an effect of such combined YAG:Nd and YAG:Cr; Tm; Ho laser parameters like: wavelength, energy density, average power and etc., to oral cavity bacteria deactivation are given finally.

(Acetylacetonato-κ2O,O′bis[5-methoxy-2-(naphth[1,2-d][1,3]oxazol-2-ylphenyl-κ2C1,N]iridium(III

Directory of Open Access Journals (Sweden)

Yuan-Yuan Zhou

2011-10-01

Full Text Available In the title compound, [Ir(C18H12NO22(C5H7O2], the Ir atom is O,O′-chelated by the acetylacetonate group and C,N-chelated by the 2-arylnaphth[1,2-d]oxazole groups. The six-coordinate metal atom displays a distorted octahedral geometry. Intramolecular C—H...O hydrogen bonds occur. In the crystal, intermolecular C—H...O hydrogen bonds link the molecules into columns parallel to the b axis.

Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions

Czech Academy of Sciences Publication Activity Database

Daněček, Petr; Kapitán, Josef; Baumruk, V.; Bednárová, Lucie; Kopecký, V.; Bouř, Petr

2007-01-01

Roč. 126, č. 22 (2007), s. 224513-1 ISSN 0021-9606 R&D Projects: GA ČR GA203/06/0420; GA ČR GA202/07/0732; GA AV ČR IAA400550702 Institutional research plan: CEZ:AV0Z40550506 Keywords : IR * Raman * ROA spectra * Anharmonic effects Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.044, year: 2007

Automated assignment and 3D structure calculations using combinations of 2D homonuclear and 3D heteronuclear NOESY spectra

International Nuclear Information System (INIS)

Oezguen, Numan; Adamian, Larisa; Xu Yuan; Rajarathnam, Krishna; Braun, Werner

2002-01-01

The NOAH/DIAMOD suite uses feedback filtering and self-correcting distance geometry to generate 3D structures from unassigned NOESY spectra. In this study we determined the minimum set of experiments needed to generate a high quality structure bundle. Different combinations of 3D 15 N-edited, 13 C-edited HSQC-NOESY and 2D homonuclear 1 H- 1 H NOESY spectra of the 77 amino acid protein, myeloid progenitor inhibitory factor-1 (MPIF-1) were used as input for NOAH/DIAMOD calculations. The quality of the assignments of NOESY cross peaks and the accuracy of the automatically generated 3D structures were compared to those obtained with a conventional manual procedure. Combining data from two types of experiments synergistically increased the number of peaks assigned unambiguously in both individual spectra. As a general trend for the accuracy of the structures we observed structural variations in the backbone fold of the final structures of about 2 A for single spectral data, of 1 A to 1.5 A for double spectral data, and of 0.6 A for triple spectral data sets. The quality of the assignments and 3D structures from the optimal data using all three spectra were similar to those obtained from traditional assignment methods with structural variations within the bundle of 0.6 A and 1.3 A for backbone and heavy atoms, respectively. Almost all constraints (97%) of the automatic NOESY cross peak assignments were cross compatible with the structures from the conventional manual assignment procedure, and an even larger proportion (99%) of the manually derived constraints were compatible with the automatically determined 3D structures. The two mean structures determined by both methods differed only by 1.3 A rmsd for the backbone atoms in the well-defined regions of the protein. Thus NOAD/DIAMOD analysis of spectra from labeled proteins provides a reliable method for high throughput analysis of genomic targets

Structures of the dehydrogenation products of methane activation by 5d transition metal cations revisited: Deuterium labeling and rotational contours

Science.gov (United States)

Owen, Cameron J.; Boles, Georgia C.; Chernyy, Valeriy; Bakker, Joost M.; Armentrout, P. B.

2018-01-01

A previous infrared multiple photon dissociation (IRMPD) action spectroscopy and density functional theory (DFT) study explored the structures of the [M,C,2H]+ products formed by dehydrogenation of methane by four, gas-phase 5d transition metal cations (M+ = Ta+, W+, Ir+, and Pt+). Complicating the analysis of these spectra for Ir and Pt was observation of an extra band in both spectra, not readily identified as a fundamental vibration. In an attempt to validate the assignment of these additional peaks, the present work examines the gas phase [M,C,2D]+ products of the same four metal ions formed by reaction with perdeuterated methane (CD4). As before, metal cations are formed in a laser ablation source and react with methane pulsed into a reaction channel downstream, and the resulting products are spectroscopically characterized through photofragmentation using the free-electron laser for intracavity experiments in the 350-1800 cm-1 range. Photofragmentation was monitored by the loss of D for [Ta,C,2D]+ and [W,C,2D]+ and of D2 in the case of [Pt,C,2D]+ and [Ir,C,2D]+. Comparison of the experimental spectra and DFT calculated spectra leads to structural assignments for all [M,C,2H/2D]+ systems that are consistent with previous identifications and allows a full description of the systematic spectroscopic shifts observed for deuterium labeling of these complexes, some of the smallest systems to be studied using IRMPD action spectroscopy. Further, full rotational contours are simulated for each vibrational band and explain several observations in the present spectra, such as doublet structures in several bands as well as the observed linewidths. The prominent extra bands in the [Pt,C,2D/2H]+ spectra appear to be most consistent with an overtone of the out-of-plane bending vibration of the metal carbene cation structure.

Preparation and Characterization of cis- and trans-[Ir(tn)2Cl2]CF3SO3 and of [Ir(tn)3]Cl3 (tn=propane-1,3-diamine)

DEFF Research Database (Denmark)

Brorson, Michael; Galsbøl, Frode; Simonsen, Kim

1998-01-01

for the preparation of [Rh(tn)3]Cl3 in quantitative yield from Rh(thtp)3Cl3 is also given. The complexes were characterized by 1H and 13C NMR and by UV/VIS spectroscopy. The conformation of the six-membered chelate rings of [Ir(tn)3]3+ in the solid state was determined by single-crystal X-ray diffraction of [Ir(tn)3......Procedures are given for the preparation and isolation of cis- and trans-[Ir(tn)2Cl2]CF3SO3 and of [Ir(tn)3]Cl3, (tn=propane-1,3-diamine). The compounds were prepared by the use of Ir(thtp)3Cl3 (thtp=tetrahydrothiophene) as starting material, using either DMSO or neat tn as solvent. A procedure......] [Co(CN)6] x 5H2O. The three chelate rings all adopt the energetically favoured chair conformation; however, the overall idealized symmetry is C1. A comparative ligand field analysis, based on Gaussian resolution of the solution UV/VIS spectra for a number of homoleptic [M(N6)]3+ (M=CoIII, RhIII, Ir...

An IR investigation of solid amorphous ethanol - Spectra, properties, and phase changes

Science.gov (United States)

Hudson, Reggie L.

2017-12-01

Mid- and far-infrared spectra of condensed ethanol (CH3CH2OH) at 10-160 K are presented, with a special focus on amorphous ethanol, the form of greatest astrochemical interest, and with special attention given to changes at 155-160 K. Infrared spectra of amorphous and crystalline forms are shown. The refractive index at 670 nm of amorphous ethanol at 16 K is reported, along with three IR band strengths and a density. A comparison is made to recent work on the isoelectronic compound ethanethiol (CH3CH2SH), and several astrochemical applications are suggested for future study.

Vibrational spectra (FT-IR, FT-Raman), frontier molecular orbital, first hyperpolarizability, NBO analysis and thermodynamics properties of Piroxicam by HF and DFT methods

Science.gov (United States)

Suresh, S.; Gunasekaran, S.; Srinivasan, S.

2015-03-01

The solid phase FT-IR and FT-Raman spectra of 4-Hydroxy-2-methyl-N-(2-pyridinyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide (Piroxicam) have been recorded in the region 4000-400 and 4000-100 cm-1 respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of piroxicam in the ground state have been calculated by Hartree-Fock (HF) and density functional theory (DFT) methods using 6-311++G(d,p) basis set. The calculated harmonic vibrational frequencies are scaled and they are compared with experimental obtained by FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of the title compound has been made on the basis of the calculated potential energy distribution (PED). The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MESP) are also performed. The linear polarizability (α) and the first order hyper polarizability (β) values of the title compound have been computed. The molecular stability arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis.

The SAGE-Spec Spitzer Legacy program: the life-cycle of dust and gas in the Large Magellanic Cloud. Point source classification - III

Science.gov (United States)

Jones, O. C.; Woods, P. M.; Kemper, F.; Kraemer, K. E.; Sloan, G. C.; Srinivasan, S.; Oliveira, J. M.; van Loon, J. Th.; Boyer, M. L.; Sargent, B. A.; McDonald, I.; Meixner, M.; Zijlstra, A. A.; Ruffle, P. M. E.; Lagadec, E.; Pauly, T.; Sewiło, M.; Clayton, G. C.; Volk, K.

2017-09-01

The Infrared Spectrograph (IRS) on the Spitzer Space Telescope observed nearly 800 point sources in the Large Magellanic Cloud (LMC), taking over 1000 spectra. 197 of these targets were observed as part of the SAGE-Spec Spitzer Legacy program; the remainder are from a variety of different calibration, guaranteed time and open time projects. We classify these point sources into types according to their infrared spectral features, continuum and spectral energy distribution shape, bolometric luminosity, cluster membership and variability information, using a decision-tree classification method. We then refine the classification using supplementary information from the astrophysical literature. We find that our IRS sample is comprised substantially of YSO and H II regions, post-main-sequence low-mass stars: (post-)asymptotic giant branch stars and planetary nebulae and massive stars including several rare evolutionary types. Two supernova remnants, a nova and several background galaxies were also observed. We use these classifications to improve our understanding of the stellar populations in the LMC, study the composition and characteristics of dust species in a variety of LMC objects, and to verify the photometric classification methods used by mid-IR surveys. We discover that some widely used catalogues of objects contain considerable contamination and others are missing sources in our sample.

Analysis of Fe species in zeolites by UV-VIS-NIR, IR spectra and voltammetry. Effect of preparation, Fe loading and zeolite type

Czech Academy of Sciences Publication Activity Database

Čapek, Libor; Kreibich, Viktor; Dědeček, Jiří; Grygar, Tomáš; Wichterlová, Blanka; Sobalík, Zdeněk; Martens, J. A.; Brosius, R.; Tokarová, V.

2005-01-01

Roč. 80, 1-3 (2005), s. 279-289 ISSN 1387-1811 R&D Projects: GA MŠk OC D15.20 Grant - others:European Union(XE) G5RD-CT-2001-00595 Institutional research plan: CEZ:AV0Z40400503 Keywords : Fe-zeolites * UV-VIS spectra * IR spectra * voltammetry * Fe complexes Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.355, year: 2005

VizieR Online Data Catalog: Herschel FIR spectra of GOALS galaxies (Diaz-Santos+, 2017)

Science.gov (United States)

Diaz-Santos, T.; Armus, L.; Charmandaris, V.; Lu, N.; Stierwalt, S.; Stacey, G.; Malhotra, S.; van der Werf, P. P.; Howell, J. H.; Privon, G. C.; Mazzarella, J. M.; Goldsmith, P. F.; Murphy, E. J.; Barcos-Munoz, L.; Linden, S. T.; Inami, H.; Larson, K. L.; Evans, A. S.; Appleton, P.; Iwasawa, K.; Lord, S.; Sanders, D. B.; Surace, J. A.

2018-04-01

We have obtained FIR spectroscopic observations for 200 luminous infrared galaxies (LIRG) systems from the Great Observatories All-Sky LIRG Survey (GOALS; Armus+ 2009PASP..121..559A) using the Integral Field Spectrometer (IFS) of the PACS instrument on board Herschel. Since some targets contain multiple components, there are 241 individual galaxies with available spectra in at least one emission line. Most of the data were collected as part of our OT1 and OT2 programs (OT1larmus1, OT2larmus1; P.I.: L. Armus), accounting for more than 200hr of observing time in total. Additional observations that are publicly available in the Herschel archive were included from various projects. The main programs from where these complementary data were gathered are KPGTesturm1 (P.I.: E. Sturm), KPOTpvanderw1 (PI: P. van der Werf), and OT1dweedman1 (P.I.: D. Weedman). The IFS on PACS is able to perform simultaneous spectroscopy in the 51-73 or 70-105um and the 102-210um ranges. In addition to the PACS/IFS spectra, we obtained observations of the [NII]205 emission line using the SPIRE FTS for 121 galaxies in the GOALS sample (Lu+ 2017, J/ApJS/230/1 ; OT1nlu1; P.I.: N. Lu). As part of the Spitzer GOALS legacy program, all galaxies observed with Herschel/PACS have available Spitzer/IRS low-resolution, R~60-120 (SL module: 5.2-14.5um; LL module: 14-38um), and medium-resolution, R~600 (SH module: 9.9-19.6um; LH module: 18.7-37.2um), slit spectroscopy. (3 data files).

Hydrothermal synthesis, structural elucidation, spectroscopic studies, thermal behavior and luminescence properties of a new 3-d compound: FeAlF2(C10H8N2)(HPO4)2(H2O)

Science.gov (United States)

Bouzidia, Nabaa; Salah, Najet; Hamdi, Besma; Ben Salah, Abdelhamid

2017-04-01

The study of metal phosphate has been a proactive field of research thanks to its applied and scientific importance, especially in terms of the development of optical devices such as solid state lasers as well as optical fibers. The present paper seeks to investigate the synthesis, crystal structure, elemental analysis and properties of FeAlF2(C10H8N2)(HPO4)2(H2O) compound investigated by spectroscopic studies (FT-IR and FT-Raman), thermal behavior and luminescence. The Hirshfeld surface analysis and 2-D fingerprint plot have been performed to explore the behavior of these weak interactions and crystal cohesion. This investigation shows that the molecules are connected by hydrogen bonds of the type Osbnd H⋯O and Osbnd H⋯F. In addition, the 2,2'‒bipyridine ligand plays a significant role in the construction of 3-D supramolecular framework via π‒π stacking. FT‒IR and FT‒Raman spectra were used so as to ease the responsibilities of the vibration modes of the title compound. The thermal analysis (TGA) study shows a mass loss evolution as a temperature function. Finally, the optical properties were evaluated by photoluminescence spectroscopy.

Discrimination of Chinese Sauce liquor using FT-IR and two-dimensional correlation IR spectroscopy

Science.gov (United States)

Sun, Su-Qin; Li, Chang-Wen; Wei, Ji-Ping; Zhou, Qun; Noda, Isao

2006-11-01

We applied the three-step IR macro-fingerprint identification method to obtain the IR characteristic fingerprints of so-called Chinese Sauce liquor (Moutai liquor and Kinsly liquor) and a counterfeit Moutai. These fingerprints can be used for the identification and discrimination of similar liquor products. The comparison of their conventional IR spectra, as the first step of identification, shows that the primary difference in Sauce liquor is the intensity of characteristic peaks at 1592 and 1225 cm -1. The comparison of the second derivative IR spectra, as the second step of identification, shows that the characteristic absorption in 1400-1800 cm -1 is substantially different. The comparison of 2D-IR correlation spectra, as the third and final step of identification, can discriminate the liquors from another direction. Furthermore, the method was successfully applied to the discrimination of a counterfeit Moutai from the genuine Sauce liquor. The success of the three-step IR macro-fingerprint identification to provide a rapid and effective method for the identification of Chinese liquor suggests the potential extension of this technique to the identification and discrimination of other wine and spirits, as well.

VizieR Online Data Catalog: Spitzer observations of Taurus members (Luhman+, 2010)

Science.gov (United States)

Luhman, K. L.; Allen, P. R.; Espaillat, C.; Hartmann, L.; Calvet, N.

2016-03-01

For our census of the disk population in Taurus, we use images at 3.6, 4.5, 5.8, and 8.0um obtained with Spitzer's Infrared Array Camera (IRAC) and images at 24um obtained with the Multiband Imaging Photometer for Spitzer (MIPS). The cameras produced images with FWHM=1.6"-1.9" from 3.6 to 8.0um and FWHM=5.9" at 24um. The available data were obtained through Guaranteed Time Observations for PID = 6, 36, 37 (G. Fazio), 53 (G. Rieke), 94 (C. Lawrence), 30540 (G. Fazio, J. Houck), and 40302 (J. Houck), Director's Discretionary Time for PID = 462 (L. Rebull), Legacy programs for PID = 139, 173 (N. Evans), and 30816 (D. Padgett), and General Observer programs for PID = 3584 (D. Padgett), 20302 (P. Andre), 20386 (P. Myers), 20762 (J. Swift), 30384 (T. Bourke), 40844 (C. McCabe), and 50584 (D. Padgett). The IRAC and MIPS observations were performed through 180 and 137 Astronomical Observation Requests (AORs), respectively. The characteristics of the resulting images are summarized in Tables 1 and 2. (6 data files).

A SPITZER SURVEY OF PROTOPLANETARY DISK DUST IN THE YOUNG SERPENS CLOUD: HOW DO DUST CHARACTERISTICS EVOLVE WITH TIME?

International Nuclear Information System (INIS)

Oliveira, Isa; Van Dishoeck, Ewine F.; Lahuis, Fred; Pontoppidan, Klaus M.; MerIn, Bruno; Geers, Vincent C.; Joergensen, Jes K.; Olofsson, Johan; Augereau, Jean-Charles; Brown, Joanna M.

2010-01-01

We present Spitzer InfraRed Spectrograph (IRS) mid-infrared (5-35 μm) spectra of a complete flux-limited sample (≥3 mJy at 8 μm) of young stellar object (YSO) candidates selected on the basis of their infrared colors in the Serpens Molecular Cloud. Spectra of 147 sources are presented and classified. Background stars (with slope consistent with a reddened stellar spectrum and silicate features in absorption), galaxies (with redshifted polycyclic aromatic hydrocarbon (PAH) features), and a planetary nebula (with high ionization lines) amount to 22% of contamination in this sample, leaving 115 true YSOs. Sources with rising spectra and ice absorption features, classified as embedded Stage I protostars, amount to 18% of the sample. The remaining 82% (94) of the disk sources are analyzed in terms of spectral energy distribution shapes, PAHs, and silicate features. The presence, strength, and shape of these silicate features are used to infer disk properties for these systems. About 8% of the disks have 30/13 μm flux ratios consistent with cold disks with inner holes or gaps, and 3% of the disks show PAH emission. Comparison with models indicates that dust grains in the surface of these disks have sizes of at least a few μm. The 20 μm silicate feature is sometimes seen in the absence of the 10 μm feature, which may be indicative of very small holes in these disks. No significant difference is found in the distribution of silicate feature shapes and strengths between sources in clusters and in the field. Moreover, the results in Serpens are compared with other well-studied samples: the c2d IRS sample distributed over five clouds and a large sample of disks in the Taurus star-forming region. The remarkably similar distributions of silicate feature characteristics in samples with different environment and median ages-if significant-imply that the dust population in the disk surface results from an equilibrium between dust growth and destructive collision processes

Spectral Identification of New Galactic cLBV and WR Stars

Science.gov (United States)

Stringfellow, G. S.; Gvaramadze, V. V.; Beletsky, Y.; Kniazev, A. Y.

2012-12-01

We have undertaken a near-IR spectral survey of stars associated with compact nebulae recently revealed by the Spitzer and WISE imaging surveys. These circumstellar nebulae, produced by massive evolved stars, display a variety of symmetries and shapes and are often only evident at mid-IR wavelengths. Stars associated with ˜50 of these nebulae have been observed. We also obtained recent spectra of previously confirmed (known) luminous blue variables (LBVs) and candidate LBVs (cLBVs). The spectral similarity of the stars observed when compared directly to known LBVs and Wolf-Rayet (WR) stars indicate many are newly identified cLBVs, with a few being newly discovered WR stars, mostly of WN8-9h spectral type. These results suggest that a large population of previously unidentified cLBVs and related transitional stars reside in the Galaxy and confirm that circumstellar nebulae are inherent to most (c)LBVs.

IR spectra and properties of solid acetone, an interstellar and cometary molecule

Science.gov (United States)

Hudson, Reggie L.; Gerakines, Perry A.; Ferrante, Robert F.

2018-03-01

Mid-infrared spectra of amorphous and crystalline acetone are presented along with measurements of the refractive index and density for both forms of the compound. Infrared band strengths are reported for the first time for amorphous and crystalline acetone, along with IR optical constants. Vapor pressures and a sublimation enthalpy for crystalline acetone also are reported. Positions of 13C-labeled acetone are measured. Band strengths are compared to gas-phase values and to the results of a density-functional calculation. A 73% error in previous work is identified and corrected.

First-principles study on cubic pyrochlore iridates Y2Ir2O7 and Pr2Ir2O7

International Nuclear Information System (INIS)

Ishii, Fumiyuki; Mizuta, Yo Pierre; Kato, Takehiro; Ozaki, Taisuke; Weng Hongming; Onoda, Shigeki

2015-01-01

Fully relativistic first-principles electronic structure calculations based on a noncollinear local spin density approximation (LSDA) are performed for pyrochlore iridates Y 2 Ir 2 O 7 and Pr 2 Ir 2 O 7 . The all-in, all-out antiferromagnetic (AF) order is stablized by the on-site Coulomb repulsion U > U c in the LSDA+U scheme, with U c ∼ 1.1 eV and 1.3 eV for Y 2 Ir 2 O 7 and Pr 2 Ir 2 O 7 , respectively. AF semimetals with and without Weyl points and then a topologically trivial AF insulator successively appear with further increasing U. For U = 1.3 eV, Y 2 Ir 2 O 7 is a topologically trivial narrow-gap AF insulator having an ordered local magnetic moment ∼0.5μ B /Ir, while Pr 2 Ir 2 O 7 is barely a paramagnetic semimetal with electron and hole concentrations of 0.016/Ir, in overall agreements with experiments. With decreasing oxygen position parameter x describing the trigonal compression of IrO 6 octahedra, Pr 2 Ir 2 O 7 is driven through a non-Fermi-liquid semimetal having only an isolated Fermi point of Γ 8 + , showing a quadratic band touching, to a Z 2 topological insulator. (author)

Theoretical study of IR and photoelectron spectra of small gallium-arsenide clusters

Energy Technology Data Exchange (ETDEWEB)

Pouchan, Claude; Marchal, Rémi; Hayashi, Shinsuke [Université de Pau et des Pays de l' Adour, IPREM/ECP, UMR CNRS 5254 (France)

2015-01-22

Relative stabilities of small Ga{sub n}As{sub m} clusters, as well as their structural electronic and vibrational properties, were computed and analysed using a CCSD(T) reference method since experimental data in this area are sparse or unknown. With the aim of investigating larger clusters, we explored several DFT functionals and basis sets able to mimic the reliable CCSD(T) approach. Among them, the PBE0/SBKJC+sp,d appears as the most efficient to describe the structural and vibrational properties since average differences of about 0.042Å and 5.1cm{sup −1} were obtained for bond lengths and fundamental vibrational frequencies, respectively for the first small clusters [1] of the series found from our GSAM method [2]. As further test, this model is used in order to investigate and revisit an experimental IR spectrum of Ga{sub n}As{sub m} mixture previously published by Li et al. [3]. More complicated is the difficulty which arises in the electronic description due to the presence of numerous low lying electronic states nearly degenerated to correctly describe the electronic structure. The case of Ga{sub 2}As will be discussed and the photoelectron spectra of the Ga{sub 2}As anion reanalyzed on the ground of our calculations [4] comparatively to the experimental spectra obtained by Neumark and co-workers [5].

FT-IR, FT-Raman spectra and DFT calculations of melaminium perchlorate monohydrate

Science.gov (United States)

Kanagathara, N.; Marchewka, M. K.; Drozd, M.; Renganathan, N. G.; Gunasekaran, S.; Anbalagan, G.

2013-08-01

Melaminium perchlorate monohydrate (MPM), an organic material has been synthesized by slow solvent evaporation method at room temperature. Powder X-ray diffraction analysis confirms that MPM crystal belongs to triclinic system with space group P-1. FTIR and FT Raman spectra are recorded at room temperature. Functional group assignment has been made for the melaminium cations and perchlorate anions. Vibrational spectra have also been discussed on the basis of quantum chemical density functional theory (DFT) calculations using Firefly (PC GAMESS) version 7.1 G. Vibrational frequencies are calculated and scaled values are compared with experimental values. The assignment of the bands has been made on the basis of the calculated PED. The Mulliken charges, HOMO-LUMO orbital energies are analyzed directly from Firefly program log files and graphically illustrated. HOMO-LUMO energy gap and other related molecular properties are also calculated. The theoretically constructed FT-IR and FT-Raman spectra of MPM coincide with the experimental one. The chemical structure of the compound has been established by 1H and 13C NMR spectra. No detectable signal was observed during powder test for second harmonic generation.

Experimental and theoretical studies of the VUV emission and absorption spectra of H2, HD and D2 molecules

International Nuclear Information System (INIS)

Roudjane, M.

2007-12-01

The aim of this thesis is to carry out an experimental study of the absorption and emission spectra of the D 2 and HD isotopes, with high resolution, in the VUV domain and to supplement it by a theoretical study of the excited electronic states involved in the observed transitions. The emission spectra of HD and D 2 are produced by Penning discharge source operating under low pressure and are recorded in the spectral range 78 - 170 nm. The recorded spectra contains more than 20.000 lines. The analysis of the spectrum consists in identifying and assigning the lines to the electronic transitions between energy levels of the molecule. The present analysis is based on our theoretical calculations of the ro-vibrational energy levels of the excited electronic states and the transition probabilities from these states towards the energy levels of the fundamental state. The theoretical results are obtained by resolving the coupled equations between the excited electronic states B 1 Σ u 1 , B' 1 Σ u 1 , C 1 Π u 1 and D 1 Π u 1 , taking into account the nonadiabatic couplings between these states, and they are obtained in the adiabatic approximation for the excited electronic states B''B-bar 1 Σ u + , D' 1 Π u 1 and D'' 1 Π u 1 . The equations are resolved using a modern method based on the discretization variables representation method. In addition, we have carried out a study of the absorption spectra of the HD and D 2 molecules

DFT Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters

Science.gov (United States)

2017-10-31

VC-nH2O for Small and Water-Dominated Molecular Clusters October 31, 2017 Approved for public release; distribution is unlimited. L. Huang S.g...Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters L. Huang,1 S.G...nH2O molecular clusters using density function theory (DFT). DFT can provide interpretation of absorption spectra with respect to molecular

Daughter Species Abundances in Comet C/2014 Q2 (Lovejoy)

Science.gov (United States)

McKay, Adam; Cochran, Anita; Dello Russo, Neil; Kelley, Michael

2015-11-01

We present analysis of high spectral resolution optical spectra of C/2014 Q2 (Lovejoy) acquired with the Tull Coude spectrometer on the 2.7-meter Harlan J. Smith Telescope at McDonald Observatory and the ARCES spectrometer mounted on the 3.5-meter Astrophysical Research Consortium Telescope at Apache Point Observatory. Both Tull Coude and ARCES provide high spectral resolution (R=30,000-60,000) and a large spectral range of approximately 3500-10000 Angstroms. We obtained two observation epochs, one in February 2015 at a heliocentric distance of 1.3 AU, and another in May 2015 at a heliocentric distance of 1.9 AU. Another epoch in late August 2015 at a heliocentric distance of 3.0 AU is scheduled. We will present production rates of the daughter species CN, C3, CH, C2, and NH2. We will also present H2O production rates derived from the [OI]6300 emission, as well as measurements of the flux ratio of the [OI]5577 Angstrom line to the sum of the [OI]6300 and [OI]6364 Angstrom lines (sometimes referred to as the oxygen line ratio). This ratio is indicative of the CO2 abundance of the comet. As we have observations at several heliocentric distances, we will examine how production rates and mixing ratios of the various species change with heliocentric distance. We will compare our oxygen line measurements to observations of CO2 made with Spitzer, as well as our other daughter species observations to those of candidate parent molecules made at IR wavelengths.

Cationic polyhydrido cluster complexes. Crystal and molecular structures of (Ir3(Ph2P(CH2)3PPh2)3(H)7(CO))2+ and (Ir3(Ph2P(CH2)2(2-py))3(H)7)2+

International Nuclear Information System (INIS)

Hsienhau Wang; Casalnuovo, A.L.; Johnson, B.J.; Mueting, A.M.; Pignolet, L.H.

1988-01-01

Two new cationic polyhydrido cluster complexes of iridium have been synthesized and characterized by single-crystal x-ray diffraction and by ir and 1 H and 31 P NMR spectroscopy (Ir 3 (dppp) 3 (H) 7 (CO)) 2+ (2) and (Ir3 (PN) 3 (H) 7)2+ (5), where dppp = 1,3-bis(diphenylphosphino)propane and PN = 1-(2-pyridyl)-2-(diphenylphosphino)ethane, were synthesized by the reaction of CO with (Ir 3 (dppp) 3 (H) 7 ) 2+ (1) in CH 2 Cl 2 solution and H 2 with (Ir(PN)(COD)) + (4) in CH 3 OH solution, respectively. Crystal structures for both compounds is reported. The hydride positions were not located in the crystal structure analyses but were deduced from structural and 1 H NMR data. The molecular structure of 2 consists of a bilateral triangle of three iridium atoms with a carbonyl at the vertex and a chelating dppp ligand on each iridium atom. 1 H NMR data with use of acetone-d 6 as solvent showed that 2 possesses four doubly bridging hydrides and three terminal hydrides, yielding C 1 symmetry. The molecular structure of 5 consists of an approximately equilateral triangle of three iridium atoms (average Ir-Ir distance 2.746 (1) angstrom) with one PN ligand chelated to each iridium atom. 1 H NMR analysis, with use of CD 2 Cl 2 as solvent, showed that 5 has one triply bridging hydride and six terminal hydrides, giving C 3 symmetry. (Ir 3 (dppp) 3 (H) 7 (CH 3 C 6 H 4 NC)) 2+ (3) a complex structurally analogous to 2, was synthesized from 1 and p-tolyl isocyanide in CH 2 Cl 2 solution and characterized by ir and 1 H and 31 P NMR spectroscopy. 44 refs., 3 figs., 3 tabs

SPIRITS: SPitzer InfraRed Intensive Transients Survey

Science.gov (United States)

Kasliwal, Mansi; Jencson, Jacob; Lau, Ryan; Masci, Frank; Helou, George; Williams, Robert; Bally, John; Bond, Howard; Whitelock, Patricia; Cody, Ann Marie; Gehrz, Robert; Tinyanont, Samaporn; Smith, Nathan; Surace, Jason; Armus, Lee; Cantiello, Matteo; Langer, Norbert; Levesque, Emily; Mohamed, Shazrene; Ofek, Eran; Parthasarathy, Mudumba; van Dyk, Schuyler; Boyer, Martha; Phillips, Mark; Hsiao, Eric; Morrell, Nidia; Perley, Dan; Gonzalez, Consuelo; Contreras, Carlos; Jones, Olivia; Ressler, Michael; Adams, Scott; Moore, Anna; Cook, David; Fox, Ori; Johansson, Joel; Khan, Rubab; Monson, Andrew; Hankins, Matthew; Goldman, Steven; Jacob, Jencson

2018-05-01

Spitzer is pioneering a systematic exploration of the dynamic infrared sky. Our SPitzer InfraRed Intensive Transients Survey (SPIRITS) has already discovered 78 explosive transients and 2457 eruptive variables. Of these 78 infrared transients, 60 are so red that they are devoid of optical counterparts and we call them SPRITEs (eSPecially Red Intermediate-luminosity Transient Events). The nature of SPRITEs is unknown and progress on deciphering the explosion physics depends on mid-IR spectroscopy. Multiple physical origins have been proposed including stellar merger, birth of a massive binary, electron capture supernova and stellar black hole formation. Hence, we propose a modest continuation of SPIRITS, focusing on discovering and monitoring SPRITEs, in preparation for follow-up with the James Webb Space Telescope (JWST). As the SPRITEs evolve and cool, the bulk of the emission shifts to longer wavelengths. MIRI aboard JWST will be the only available platform in the near future capable of characterizing SPRITEs out to 28 um. Specifically, the low resolution spectrometer would determine dust mass, grain chemistry, ice abundance and energetics to disentangle the proposed origins. The re-focused SPIRITS program consists of continued Spitzer monitoring of those 106 luminous galaxies that are known SPRITE hosts or are most likely to host new SPRITEs. Scaling from the SPIRITS discovery rate, we estimate finding 10 new SPRITEs and 2-3 new supernovae in Cycle 14. The SPIRITS team remains committed to extensive ground-based follow-up. The Spitzer observations proposed here are essential for determining the final fates of active SPRITEs as well as bridging the time lag between the current SPIRITS survey and JWST launch.

Two extremely luminous WN stars in the Galactic center with circumstellar emission from dust and gas

OpenAIRE

Barniske, A.; Oskinova, L. M.; Hamann, W. -R.

2008-01-01

We study relatively isolated massive WN-type stars in the Galactic center. The K-band spectra of WR102ka and WR102c are exploited to infer the stellar parameters and to compute synthetic stellar spectra using the Potsdam Wolf-Rayet (PoWR) model atmosphere code. These models are combined with dust-shell models for analyzing the Spitzer IRS spectra of these objects. Archival IR images complement the interpretation. We report that WR102ka and WR102c are among the most luminous stars in the Milky...

Glucose Induces Mouse β-Cell Proliferation via IRS2, MTOR, and Cyclin D2 but Not the Insulin Receptor

Science.gov (United States)

Stamateris, Rachel E.; Sharma, Rohit B.; Kong, Yahui; Ebrahimpour, Pantea; Panday, Deepika; Ranganath, Pavana; Zou, Baobo; Levitt, Helena; Parambil, Nisha Abraham; O’Donnell, Christopher P.; García-Ocaña, Adolfo

2016-01-01

An important goal in diabetes research is to understand the processes that trigger endogenous β-cell proliferation. Hyperglycemia induces β-cell replication, but the mechanism remains debated. A prime candidate is insulin, which acts locally through the insulin receptor. Having previously developed an in vivo mouse hyperglycemia model, we tested whether glucose induces β-cell proliferation through insulin signaling. By using mice lacking insulin signaling intermediate insulin receptor substrate 2 (IRS2), we confirmed that hyperglycemia-induced β-cell proliferation requires IRS2 both in vivo and ex vivo. Of note, insulin receptor activation was not required for glucose-induced proliferation, and insulin itself was not sufficient to drive replication. Glucose and insulin caused similar acute signaling in mouse islets, but chronic signaling differed markedly, with mammalian target of rapamycin (MTOR) and extracellular signal–related kinase (ERK) activation by glucose and AKT activation by insulin. MTOR but not ERK activation was required for glucose-induced proliferation. Cyclin D2 was necessary for glucose-induced β-cell proliferation. Cyclin D2 expression was reduced when either IRS2 or MTOR signaling was lost, and restoring cyclin D2 expression rescued the proliferation defect. Human islets shared many of these regulatory pathways. Taken together, these results support a model in which IRS2, MTOR, and cyclin D2, but not the insulin receptor, mediate glucose-induced proliferation. PMID:26740601

A NEARBY GAMMA-RAY BURST HOST PROTOTYPE FOR z ∼ 7 LYMAN-BREAK GALAXIES: SPITZER-IRS AND X-SHOOTER SPECTROSCOPY OF THE HOST GALAXY OF GRB 031203

International Nuclear Information System (INIS)

Watson, D.; French, J.; Hjorth, J.; Malesani, D.; Fynbo, J. P. U.; Castro Cerón, J. M.; Christensen, L.; O'Halloran, B.; Michałowski, M.; Gordon, K. D.; Covino, S.; Reinfrank, R. F.

2011-01-01

Gamma-ray burst (GRB) host galaxies have been studied extensively in optical photometry and spectroscopy. Here we present the first mid-infrared spectrum of a GRB host, HG 031203. It is one of the nearest GRB hosts at z = 0.1055, allowing both low- and high-resolution spectroscopy with the Spitzer Infrared Spectrograph (IRS). Medium-resolution UV to K-band spectroscopy with the X-shooter spectrograph on the Very Large Telescope is also presented, along with Spitzer IRAC and MIPS photometry, as well as radio and submillimeter observations. These data allow us to construct a UV to radio spectral energy distribution with almost complete spectroscopic coverage from 0.3 to 35 μm of a GRB host galaxy for the first time, potentially valuable as a template for future model comparisons. The IRS spectra show strong, high-ionization fine structure line emission indicative of a hard radiation field in the galaxy—in particular the [S IV]/[S III] and [Ne III]/[Ne II] ratios—suggestive of strong ongoing star formation and a very young stellar population. The absence of any polycyclic aromatic hydrocarbon emission supports these conclusions, as does the probable hot peak dust temperature, making HG 031203 similar to the prototypical blue compact dwarf galaxy (BCD), II Zw 40. The selection of HG 031203 via the presence of a GRB suggests that it might be a useful analog of very young star-forming galaxies in the early universe, and hints that local BCDs may be used as more reliable analogs of star formation in the early universe than typical local starbursts. We look at the current debate on the ages of the dominant stellar populations in z ∼ 7 and z ∼ 8 galaxies in this context. The nebular line emission is so strong in HG 031203 that at z ∼ 7, it can reproduce the spectral energy distributions of z-band dropout galaxies with elevated IRAC 3.6 and 4.5 μm fluxes without the need to invoke a 4000 Å break. Indeed, photometry of HG 031203 shows elevation of the broadband V

Dehydration of a layered double hydroxide-C2AH8

International Nuclear Information System (INIS)

Ukrainczyk, N.; Matusinovic, T.; Kurajica, S.; Zimmermann, B.; Sipusic, J.

2007-01-01

Thermal dehydration of dicalcium aluminate hydrate, C 2 AH 8 , has been investigated by simultaneous differential thermal and thermo gravimetric analysis (DTA/TGA), powder X-ray diffraction (XRD), temperature-dependent infrared spectroscopy (FT-IR), and BET method of surface area measurement. The temperature-dependent infrared measurements were studied by two-dimensional infrared (2D-IR) correlation spectroscopy. The structure of aluminum-oxide polyhedron, characterized by 27 Al solid state NMR spectrum method and FT-IR, shows tetrahedron and octahedron as the main forms of aluminum-oxide polyhedrons in C 2 AH 8 sample. From the results obtained a variety of structural transformations observed are explained as a consequence of the removal of loosely held interlayer water molecules at lower temperatures, followed by grafting process of the interlayer [Al(OH) 4 ] - anion. Structural model of a grafting process of the interlayer [Al(OH) 4 ] - tetrahedron onto hydroxylated octahedrons of [Ca 2 Al(OH) 6 ] + layers has been proposed in order to explain observed loss of one water molecule, shrinkage of interlayer spacing and qualitative changes of FT-IR spectra. At higher temperatures the dehydroxylation of the lattice and decomposition of the interlayer species occurs, yielding amorphous material that crystallizes into C 3 A and C 12 A 7 at 885 deg. C. Those findings provide improvement in the interpretation of thermo-analytical results of calcium aluminate cements (CAC) hydration products, and better understanding of CAC conversion process

Spitzer Mid-to-Far-Infrared Flux Densities of Distant Galaxies

Science.gov (United States)

Papovich, Casey J.; Rudnick, G.; Le Floc'h, E.; van Dokkum, P. G.; Rieke, G. H.; Taylor, E. N.; Armus, L.; Gawiser, E.; Marcillac, D.; Huang, J.; Franx, M.

2007-05-01

We study the 24, 70, and 160 μm properties of high-redshift galaxies. Our primary interest is to improve the constraints on the total infrared (IR) luminosities, L(IR), of these galaxies. We combine Spitzer data in the southern Extended Chandra Deep Field with a Ks-band-selected galaxy sample with photometric redshifts from the Multiwavelength Survey by Yale-Chile. We used a stacking analysis to measure the average 70 and 160 μm flux densities of 1.5 250 μJy and 1.5 250 μJy have S(70)/S(24) flux ratios comparable to sources with X-ray detections or red rest-frame IR colors, suggesting that warm dust possibly heated by AGN produces high 24 μm emission. Based on the average 24-160 μm flux densities, 24 μm-selected galaxies at 1.5 rate observed in low redshift galaxies, suggesting that high redshift galaxies have star formation efficiencies and feedback processes comparable to lower redshift analogs. Support for this work was provided by NASA through the Spitzer Space Telescope Fellowship Program, through a contract issued by JPL, Caltech under a contract with NASA.

High-resolution pyrimidine- and ribose-specific 4D HCCH-COSY spectra of RNA using the filter diagonalization method

International Nuclear Information System (INIS)

Douglas, Justin T.; Latham, Michael P.; Armstrong, Geoffrey S.; Bendiak, Brad; Pardi, Arthur

2008-01-01

The NMR spectra of nucleic acids suffer from severe peak overlap, which complicates resonance assignments. 4D NMR experiments can overcome much of the degeneracy in 2D and 3D spectra; however, the linear increase in acquisition time with each new dimension makes it impractical to acquire high-resolution 4D spectra using standard Fourier transform (FT) techniques. The filter diagonalization method (FDM) is a numerically efficient algorithm that fits the entire multi-dimensional time-domain data to a set of multi-dimensional oscillators. Selective 4D constant-time HCCH-COSY experiments that correlate the H5-C5-C6-H6 base spin systems of pyrimidines or the H1'-C1'-C2'-H2' spin systems of ribose sugars were acquired on the 13 C-labeled iron responsive element (IRE) RNA. FDM-processing of these 4D experiments recorded with only 8 complex points in the indirect dimensions showed superior spectral resolution than FT-processed spectra. Practical aspects of obtaining optimal FDM-processed spectra are discussed. The results here demonstrate that FDM-processing can be used to obtain high-resolution 4D spectra on a medium sized RNA in a fraction of the acquisition time normally required for high-resolution, high-dimensional spectra

Gamow-Teller matrix elements from the C-12(d,He-2) and Mg-24(d,He-2) reactions at 170 MeV

NARCIS (Netherlands)

Baumer, C; Frekers, D; Schmidt, R; van den Berg, AM; Hannen, VM; Harakeh, MN; de Huu, MA; Wörtche, HJ; De Frenne, D; Hagemann, M; Heyse, J; Jacobs, E; Fujita, Y

The Mg-24(d,He-2)Na-24 and the C-12(d,He-2)B-12 charge-exchange reactions have been studied at an incident energy of 170 MeV. The two protons in the S-1(0)(pp) state (indicated as He-2) were both momentum analyzed and detected by the same spectrometer and detector. Background-free He-2 spectra with

Diphosphine- and CO-Induced Fragmentation of Chloride-bridged Dinuclear Complex and Cp*Ir(mu-Cl)(3)Re(CO)(3) and Attempted Synthesis of Cp*Ir(mu-Cl)(3)Mn(CO)(3): Spectroscopic Data and X-ray Diffraction Structures of the Pentamethylcyclopentadienyl Compounds [Cp*IrCl{(Z)-Ph2PCH = CHPPh2}][Cl]center dot 2CHCl(3) and Cp*Ir(CO)Cl-2

Energy Technology Data Exchange (ETDEWEB)

Hammons, Casey [University of North Texas; Wang, Xiaoping [ORNL; Nesterov, Vladimir [University of North Texas; Richmond, Michael G. [University of North Texas

2010-01-01

The confacial bioctahedral compound Cp*Ir(mu-Cl)(3)Re(CO)(3) (1) undergoes rapid fragmentation in the presence of the unsaturated diphosphine ligand (Z)-Ph2PCH = CHPPh2 to give the mononuclear compounds [Cp*IrCl {(Z)-Ph2PCH = CHPPh2}][Cl] (2) and fac-ClRe(CO)(3)[(Z)-Ph2PCH = CHPPh2] (3). 2 has been characterized by H-1 and P-31 NMR spectroscopy and X-ray diffraction analysis. 2 center dot 2CHCl(3) crystallizes in the monoclinic space group C2/c, a = 35.023 (8) angstrom, b = 10.189 (2) angstrom, c = 24.003 (6) angstrom, b = 103.340 (3), V = 8,335 (3) angstrom 3, Z = 8, and d(calc) = 1.647 Mg/m(3); R = 0.0383, R-w = 0.1135 for 8,178 reflections with I> 2 sigma(I). The Ir(III) center in 2 exhibits a six-coordinate geometry and displays a chelating diphosphine group. Compound 1 reacts with added CO with fragmentation to yield the known compounds Cp*Ir(CO)Cl-2 (4) and ClRe(CO)(5) (5) in near quantitative yield by IR spectroscopy. Using the protocol established by our groups for the synthesis of 1, we have explored the reaction of [Cp*IrCl2](2) with ClMn(CO)(5) as a potential route to Cp*Ir(mu-Cl)(3)Mn(CO)(3); unfortunately, 4 was the only product isolated from this reaction. The solid-state structure of 4 was determined by X-ray diffraction analysis. 4 crystallizes in the triclinic space group P-1, a = 7.4059 (4) angstrom, b = 7.8940 (4) angstrom, c = 11.8488 (7) angstrom, alpha = 80.020 (1), beta = 79.758 (1), gamma = 68.631 (1), V = 630.34 (6) angstrom(3), Z = 2, and d(calc) = 2.246 Mg/m(3); R = 0.0126, R-w = 0.0329 for 2,754 reflections with I> 2 sigma(I). The expected three-legged piano-stool geometry in 4 has been crystallographically confirmed.

THE LUMINOSITIES OF PROTOSTARS IN THE SPITZER c2d AND GOULD BELT LEGACY CLOUDS

International Nuclear Information System (INIS)

Dunham, Michael M.; Arce, Héctor G.; Allen, Lori E.; Evans II, Neal J.; Harvey, Paul M.; Broekhoven-Fiene, Hannah; Matthews, Brenda C.; Chapman, Nicholas L.; Cieza, Lucas A.; Gutermuth, Robert A.; Hatchell, Jennifer; Huard, Tracy L.; Miller, Jennifer F.; Kirk, Jason M.; Merín, Bruno; Peterson, Dawn E.; Spezzi, Loredana

2013-01-01

Motivated by the long-standing 'luminosity problem' in low-mass star formation whereby protostars are underluminous compared to theoretical expectations, we identify 230 protostars in 18 molecular clouds observed by two Spitzer Space Telescope Legacy surveys of nearby star-forming regions. We compile complete spectral energy distributions, calculate L bol for each source, and study the protostellar luminosity distribution. This distribution extends over three orders of magnitude, from 0.01 L ☉ to 69 L ☉ , and has a mean and median of 4.3 L ☉ and 1.3 L ☉ , respectively. The distributions are very similar for Class 0 and Class I sources except for an excess of low luminosity (L bol ∼ ☉ ) Class I sources compared to Class 0. 100 out of the 230 protostars (43%) lack any available data in the far-infrared and submillimeter (70 μm bol underestimated by factors of 2.5 on average, and up to factors of 8-10 in extreme cases. Correcting these underestimates for each source individually once additional data becomes available will likely increase both the mean and median of the sample by 35%-40%. We discuss and compare our results to several recent theoretical studies of protostellar luminosities and show that our new results do not invalidate the conclusions of any of these studies. As these studies demonstrate that there is more than one plausible accretion scenario that can match observations, future attention is clearly needed. The better statistics provided by our increased data set should aid such future work.

The phase system Fe-Ir-S at 1100, 1000 and 800 degree C

DEFF Research Database (Denmark)

Makovicky, Emil; Karup-Møller, Sven

1999-01-01

Phase relations in the dry condensed Fe-Ir-S system were determined at 1100, 1000 and 800 degrees C. Orientational runs were performed at 500 degrees C. Between 1100 and 800 degrees C, the system comprises five sulphides and an uninterrupted field of gamma(Fe, Ir). Fe1-xS dissolves 5.8 at.% Ir...... at 1100 degrees C, 3.4 at.% Ir at 1000 degrees C and 1.0 at.% Ir at 800 degrees C. The solubility of Fe in Ir2S3, IrS2 and IrSsimilar to 3 increases with decreasing temperature, reaching 2.5 at.% in the latter two sulphides at 800 degrees C. Thiospinel 'FeIr2S4' is nonstoichiometric, from Fe22.3Ir19.8S58...

Ground-based Detection of Deuterated Water in Comet C/2014 Q2 (Lovejoy) at IR Wavelengths

Energy Technology Data Exchange (ETDEWEB)

Paganini, L.; Mumma, M. J.; Villanueva, G. L. [Goddard Center for Astrobiology, NASA Goddard Space Flight Center, Greenbelt, MD (United States); Gibb, E. L. [Department of Physics and Astronomy, University of Missouri, St. Louis, MO (United States)

2017-02-20

We conducted a deep search for deuterated water (HDO) in the Oort Cloud comet C/2014 Q2 (Lovejoy), through infrared (IR) spectroscopy with NIRSPEC at the Keck Observatory. In this Letter, we present our detections of HDO and water (H{sub 2}O) in comet Lovejoy on 2015 February 4 (post-perihelion) after 1 hr integration on source. The IR observations allowed simultaneous detection of H{sub 2}O and HDO, yielding production rates of 5.9 ± 0.13 × 10{sup 29} and 3.6 ± 1.0 × 10{sup 26} molecules s{sup −1}, respectively. The simultaneous detection permitted accurate determination of the isotopic ratio (D/H) in water of 3.02 ± 0.87 × 10{sup −4}, i.e., larger than the value for water in terrestrial oceans (or Vienna Standard Mean Ocean Water, VSMOW) by a factor of 1.94 ± 0.56. This D/H ratio in water exceeds the value obtained independently at millimeter wavelengths (0.89 ± 0.25 VSMOW; pre-perihelion). We discuss these parameters in the context of origins and emphasize the need for contemporaneous measurements of HDO and H{sub 2}O.

Ground-based Detection of Deuterated Water in Comet C/2014 Q2 (Lovejoy) at IR Wavelengths

International Nuclear Information System (INIS)

Paganini, L.; Mumma, M. J.; Villanueva, G. L.; Gibb, E. L.

2017-01-01

We conducted a deep search for deuterated water (HDO) in the Oort Cloud comet C/2014 Q2 (Lovejoy), through infrared (IR) spectroscopy with NIRSPEC at the Keck Observatory. In this Letter, we present our detections of HDO and water (H 2 O) in comet Lovejoy on 2015 February 4 (post-perihelion) after 1 hr integration on source. The IR observations allowed simultaneous detection of H 2 O and HDO, yielding production rates of 5.9 ± 0.13 × 10 29 and 3.6 ± 1.0 × 10 26 molecules s −1 , respectively. The simultaneous detection permitted accurate determination of the isotopic ratio (D/H) in water of 3.02 ± 0.87 × 10 −4 , i.e., larger than the value for water in terrestrial oceans (or Vienna Standard Mean Ocean Water, VSMOW) by a factor of 1.94 ± 0.56. This D/H ratio in water exceeds the value obtained independently at millimeter wavelengths (0.89 ± 0.25 VSMOW; pre-perihelion). We discuss these parameters in the context of origins and emphasize the need for contemporaneous measurements of HDO and H 2 O.

Aspartic protease inhibitory and nematocidal activity of phenyl-4-(2-phenylhydrazonohexahydrofuro[3,2-c]pyridazin-7-ol (Percival dianhydroosazone

Directory of Open Access Journals (Sweden)

El Sayed H. El Ashry

2014-04-01

Full Text Available We synthesized Phenyl-4-(2-phenylhydrazonohexahydrofuro[3,2-c]pyridazin-7-ol (compound 3. The structure compound 3 was elucidated with IR, 1H NMR, 13C NMR and EIMS spectra. Compound 3 showed potent inhibitory activity against aspartic proteases, human cathepsin D and Plasmodium falciparum plasmepsin-II with IC50 = 20 μM. Enzyme-inhibitor complexes were predicted to stabilize by electrostatic and hydrophobic interactions between the side chains of amino acid residues at the active center and compound 3. Moreover, compound 3 displayed good nematocidal activity against all developmental stages of C. elegans.

THE STUDY OF CLINOPTILOLITE MODIFIED WITH3d METALS HALIDES BY IR AND DIFFUSE REFLECTANCE SPECTROSCOPY

Directory of Open Access Journals (Sweden)

T. L. Rakitskaya

2015-11-01

Full Text Available The results of investigation of natural clinoptilolite (N-CLI and that modified with 3d metal halides (MeCl2/N-CLI, where Me are Cu, Co, and Mn by IR and diffuse reflectance spectroscopy are summarized. A band at 3437 cm-1 assigned to stretching vibrations of hydroxyl groups (nOH is found in the IR spectrum of the N-CLI sample. A location of the band was practically the same as for all above MeCl2/N-CLI samples. A band of middle intensity at 1638 cm-1 in the range of deformation vibrations of zeolite water observed in the IR spectrum of N-CLI slightly displays to lower frequencies in the case of the modified samples. An intensive wide band of a complex shape in the range from 1250 to 980 cm-1 assigned to Si–O–Si and Si–O–Al vibrations appears in IR spectra of all samples. A doublet band of middle intensity at 797 and 778 cm-1 is assigned to external symmetric stretching T-O vibrations and a band at 606 cm-1-to vibrations of a double ring. A location of the above bands is the same for all listed samples but their intensity is higher for MnCl2/N-CLI and CoCl2/N-CLI samples. After the reaction with ozone, significant changes in the IR spectra are observed only for MnCl2/N-CLI. They are due to MnO2 formation on the clinoptilolite surface resulting in a high frequency displacement of some bands. Based on UV-vi spectroscopy results, it is reasonable to make conclusions about the coordination and valence state of a central atom in the MeCl2/N-CLI samples under study. A location of charge transfer bands for these samples only slightly differs from that for N-CLI however the intensity of such bands increases for the MeCl2/N-CLI samples. The UV-vis spectrum of MnCl2/N-CLI changes after the reaction with ozone: the appearance of new bands of  charge transfer at 363 and 354 nm and also the two-fold increase in intensity of a charge transfer band at 272 nm in comparison with those of N-CLI and MnCl2/N-CLI are the evidence of change in both the

Vibration-rotation band intensities in the IR spectra of polyatomic molecules

International Nuclear Information System (INIS)

El'kin, M.D.; Kosterina, E.K.; Berezin

1995-01-01

Using the curvilinear vibrational coordinates for a nuclear subsystem, expressions for the effective dipole-moment operators are derived in order to analyze the vibrational-rotational transitions in the IR spectra of polyatomic rigid molecules. The explicit expressions obtained for the intensities of hot bands allow one to estimate the influence of the vibration-rotation interaction within the framework of the adopted molecular-vibration model. The suggested method is shown to be suitable for Raman spectra analysis. 12 refs

Mid-infrared spectroscopy of Uranus from the Spitzer Infrared Spectrometer: 1. Determination of the mean temperature structure of the upper troposphere and stratosphere

Science.gov (United States)

Orton, Glenn S.; Fletcher, Leigh N.; Moses, Julianne I.; Mainzer, Amy K.; Hines, Dean; Hammel, Heidi B.; Martin-Torres, F. Javier; Burgdorf, Martin; Merlet, Cecile; Line, Michael R.

2014-11-01

On 2007 December 16-17, spectra were acquired of the disk of Uranus by the Spitzer Infrared Spectrometer (IRS), ten days after the planet's equinox, when its equator was close to the sub-Earth point. This spectrum provides the highest-resolution broad-band spectrum ever obtained for Uranus from space, allowing a determination of the disk-averaged temperature and molecule composition to a greater degree of accuracy than ever before. The temperature profiles derived from the Voyager radio occultation experiment by Lindal et al. (Lindal, G.F., Lyons, J.R., Sweetnam, D.N., Eshleman, V.R., Hinson, D.P. [1987]. J. Geophys. Res. 92, 14987-15001) and revisions suggested by Sromovsky et al. (Sromovsky, L.A., Fry, P.A., Kim, J.H. [2011]. Icarus 215, 292-312) that match these data best are those that assume a high abundance of methane in the deep atmosphere. However, none of these model profiles provides a satisfactory fit over the full spectral range sampled. This result could be the result of spatial differences between global and low-latitudinal regions, changes in time, missing continuum opacity sources such as stratospheric hazes or unknown tropospheric constituents, or undiagnosed systematic problems with either the Voyager radio-occultation or the Spitzer IRS data sets. The spectrum is compatible with the stratospheric temperatures derived from the Voyager ultraviolet occultations measurements by Herbert et al. (Herbert, F. et al. [1987]. J. Geophys. Res. 92, 15093-15109), but it is incompatible with the hot stratospheric temperatures derived from the same data by Stevens et al. (Stevens, M.H., Strobel, D.F., Herbert, F.H. [1993]. Icarus 101, 45-63). Thermospheric temperatures determined from the analysis of the observed H2 quadrupole emission features are colder than those derived by Herbert et al. at pressures less than ∼1 μbar. Extrapolation of the nominal model spectrum to far-infrared through millimeter wavelengths shows that the spectrum arising solely from H2

Conformation of the azo bond and its influence on the molecular and crystal structures, IR and Raman spectra, and electron properties of 6-methyl-3,5-dinitro-2-[(E)-phenyldiazenyl]pyridine - Quantum chemical DFT calculations

Science.gov (United States)

Michalski, J.; Bryndal, I.; Lorenc, J.; Hermanowicz, K.; Janczak, J.; Hanuza, J.

2018-02-01

The crystal and molecular structures of 6-methyl-3,5-dinitro-2-[(E)-phenyldiazenyl]pyridine have been determined by X-ray diffraction and quantum chemical DFT calculations. The crystal is monoclinic, space group Cc (No. 9) with Z = 4 with the unit cell parameters: a = 12.083(7), b = 12.881(6), c = 8.134(3) Å and β = 97.09(5)°. The azo-bridge appears in the trans conformation in which C2-N2-N2‧-C1‧ torsion angle takes a value - 178.6(3)°, whereas the dihedral angle between the planes of the phenyl and pyridine rings is 3.5(2)°. The IR and Raman spectra measured in the temperature range 80-350 K and quantum chemical calculations with the use of B3LYP/6-311G(2d,2p) approach confirmed the trans configuration of the azo-bridge as the most stable energetically and allowed determination of the energy other virtual structures. The observed effects were used in the discussion of vibrational dynamics of the studied compound. The energy gap between cis and trans conformers equals to 1.054 eV (0.03873 Hartree). The electron absorption and emission spectra have been measured and analyzed on the basis of DFT calculations. The life time of the excited state is 12 μs and the Stokes shift is close to 5470 cm- 1.

THE LUMINOSITIES OF PROTOSTARS IN THE SPITZER c2d AND GOULD BELT LEGACY CLOUDS

Energy Technology Data Exchange (ETDEWEB)

Dunham, Michael M.; Arce, Hector G. [Department of Astronomy, Yale University, P.O. Box 208101, New Haven, CT 06520 (United States); Allen, Lori E. [National Optical Astronomy Observatories, Tucson, AZ (United States); Evans II, Neal J.; Harvey, Paul M. [Department of Astronomy, University of Texas at Austin, 2515 Speedway, Stop C1400, Austin, TX 78712-1205 (United States); Broekhoven-Fiene, Hannah; Matthews, Brenda C. [Herzberg Institute, National Research Council of Canada, 5071 W. Saanich Road, Victoria, BC V9E 2E7 (Canada); Chapman, Nicholas L. [Center for Interdisciplinary Exploration and Research in Astrophysics (CIERA), Department of Physics and Astronomy, 2145 Sheridan Road, Evanston, IL 60208 (United States); Cieza, Lucas A. [Institute for Astronomy, University of Hawaii at Manoa, Honolulu, HI 96822 (United States); Gutermuth, Robert A. [Department of Astronomy, University of Massachusetts, Amherst, MA (United States); Hatchell, Jennifer [Astrophysics Group, Physics, University of Exeter, Exeter EX4 4QL (United Kingdom); Huard, Tracy L.; Miller, Jennifer F. [Department of Astronomy, University of Maryland, College Park, MD 20742 (United States); Kirk, Jason M. [School of Physics and Astronomy, Cardiff University, Queens Buildings, The Parade, Cardiff CF24 3AA (United Kingdom); Merin, Bruno [Herschel Science Centre, ESAC-ESA, P.O. Box 78, E-28691 Villanueva de la Canada, Madrid (Spain); Peterson, Dawn E. [Space Science Institute, 4750 Walnut Street, Suite 205, Boulder, CO 80301 (United States); Spezzi, Loredana, E-mail: michael.dunham@yale.edu [European Southern Observatory (ESO), Karl-Schwarzschild-Strasse 2, D-85748 Garching bei Muenchen (Germany)

2013-04-15

Motivated by the long-standing 'luminosity problem' in low-mass star formation whereby protostars are underluminous compared to theoretical expectations, we identify 230 protostars in 18 molecular clouds observed by two Spitzer Space Telescope Legacy surveys of nearby star-forming regions. We compile complete spectral energy distributions, calculate L{sub bol} for each source, and study the protostellar luminosity distribution. This distribution extends over three orders of magnitude, from 0.01 L{sub Sun} to 69 L{sub Sun }, and has a mean and median of 4.3 L{sub Sun} and 1.3 L{sub Sun }, respectively. The distributions are very similar for Class 0 and Class I sources except for an excess of low luminosity (L{sub bol} {approx}< 0.5 L{sub Sun }) Class I sources compared to Class 0. 100 out of the 230 protostars (43%) lack any available data in the far-infrared and submillimeter (70 {mu}m <{lambda} < 850 {mu}m) and have L{sub bol} underestimated by factors of 2.5 on average, and up to factors of 8-10 in extreme cases. Correcting these underestimates for each source individually once additional data becomes available will likely increase both the mean and median of the sample by 35%-40%. We discuss and compare our results to several recent theoretical studies of protostellar luminosities and show that our new results do not invalidate the conclusions of any of these studies. As these studies demonstrate that there is more than one plausible accretion scenario that can match observations, future attention is clearly needed. The better statistics provided by our increased data set should aid such future work.

Optical Response of Cu1-xZnxIr2S4 Due to Metal--Insulator Transition

International Nuclear Information System (INIS)

Chen, L.; Matsunami, M.; Nanba, T.; Cao, G.; Suzuki, H.; Isobe, M.; Matsumoto, T.

2003-01-01

The mother material CuIr 2 S 4 of the thiospinel system Cu 1-x Zn x Ir 2 S 4 undergoes a temperature-induced metal--insulator (Mi) transition. We report the temperature dependence of the optical reflection spectra of Cu 1-x Zn x Ir 2 S 4 (x ≤ 0.5) at the temperatures of 8-300 K in the energy regions of 0.005--30 eV in order to study the change in the electronic structure due to the Zn substitution for Cu. Zn substitution induced mainly the splitting of the hybridization band between the Ir-5d(t 2g ) and S-3 p states crossing the E F . Obtained optical conductivity (σ ) spectrum is discussed in relation to the change in the electronic structure close to the E F . (author)

LO-TO splittings, effective charges and interactions in electro-optic meta-nitroaniline crystal as studied by polarized IR reflection and transmission spectra

Science.gov (United States)

Szostak, M. M.; Le Calvé, N.; Romain, F.; Pasquier, B.

1994-10-01

The polarized IR reflection spectra of the meta-nitroaniline ( m-NA) single crystal along the a, b and c crystallographic axes as well as the b and c polarized transmission spectra have been measured in the 100-400 cm -1 region. The LO-TO splitting values have been calculated from the reflection spectra by fitting them with the four parameter dielectric function. The dipole moment derivatives, relevant to dynamic effective charges, of the vibrations have also been calculated and used to check the applicability of the oriented gas model (OGM) to reflection spectra. The discrepancies from the OGM have been discussed in terms of vibronic couplings, weak hydrogen bondings (HB) and intramolecular charge transfer.

Characterization and 2D structural model of corn straw and poplar leaf biochars.

Science.gov (United States)

Zhao, Nan; Lv, YiZhong; Yang, XiXiang; Huang, Feng; Yang, JianWen

2017-12-22

The integrated experimental methods were used to analyze the physicochemical properties and structural characteristics and to build the 2D structural model of two kinds of biochars. Corn straw and poplar leaf biochars were gained by pyrolysing the raw materials slowly in a furnace at 300, 500, and 700 °C under oxygen-deficient conditions. Scanning electron microscope was applied to observe the surface morphology of the biochars. High temperatures destroyed the pore structures of the biochars, forming a particle mixture of varying sizes. The ash content, yield, pH, and surface area were also observed to describe the biochars' properties. The yield decreases as the pyrolysis temperature increases. The biochars are neutral to alkaline. The biggest surface area is 251.11 m 2 /g for 700 °C corn straw biochar. Elemental analysis, infrared microspectroscopy, solid-state C-13 NMR spectroscopy, and pyrolysis gas chromatography-mass spectrometry (Py-GC-MS) were also used to study the structural characteristics and build the 2D structural models of biochars. The C content in the corn straw and poplar leaf biochars increases with the increase of the pyrolysis temperature. A higher pyrolysis temperature makes the aryl carbon increase, and C=O, OH, and aliphatic hydrocarbon content decrease in the IR spectra. Solid-state C-13 NMR spectra show that a higher pyrolysis temperature makes the alkyl carbon and alkoxy carbon decrease and the aryl carbon increase. The results of IR microspectra and solid-state C-13 NMR spectra reveal that some noticeable differences exist in these two kinds of biochars and in the same type of biochar but under different pyrolysis temperatures. The conceptual elemental compositions of 500 °C corn straw and poplar leaf biochars are C 61 H 33 NO 13 and C 59 H 41 N 3 O 12 , respectively. Significant differences exist in the SEM images, physicochemical properties, and structural characteristics of corn straw and poplar leaf biochars.

The 3D-HST Survey: Hubble Space Telescope WFC3/G141 Grism Spectra, Redshifts, and Emission Line Measurements for ~ 100,000 Galaxies

Science.gov (United States)

Momcheva, Ivelina G.; Brammer, Gabriel B.; van Dokkum, Pieter G.; Skelton, Rosalind E.; Whitaker, Katherine E.; Nelson, Erica J.; Fumagalli, Mattia; Maseda, Michael V.; Leja, Joel; Franx, Marijn; Rix, Hans-Walter; Bezanson, Rachel; Da Cunha, Elisabete; Dickey, Claire; Förster Schreiber, Natascha M.; Illingworth, Garth; Kriek, Mariska; Labbé, Ivo; Ulf Lange, Johannes; Lundgren, Britt F.; Magee, Daniel; Marchesini, Danilo; Oesch, Pascal; Pacifici, Camilla; Patel, Shannon G.; Price, Sedona; Tal, Tomer; Wake, David A.; van der Wel, Arjen; Wuyts, Stijn

2016-08-01

We present reduced data and data products from the 3D-HST survey, a 248-orbit HST Treasury program. The survey obtained WFC3 G141 grism spectroscopy in four of the five CANDELS fields: AEGIS, COSMOS, GOODS-S, and UDS, along with WFC3 H 140 imaging, parallel ACS G800L spectroscopy, and parallel I 814 imaging. In a previous paper, we presented photometric catalogs in these four fields and in GOODS-N, the fifth CANDELS field. Here we describe and present the WFC3 G141 spectroscopic data, again augmented with data from GO-1600 in GOODS-N (PI: B. Weiner). We developed software to automatically and optimally extract interlaced two-dimensional (2D) and one-dimensional (1D) spectra for all objects in the Skelton et al. (2014) photometric catalogs. The 2D spectra and the multi-band photometry were fit simultaneously to determine redshifts and emission line strengths, taking the morphology of the galaxies explicitly into account. The resulting catalog has redshifts and line strengths (where available) for 22,548 unique objects down to {{JH}}{IR}≤slant 24 (79,609 unique objects down to {{JH}}{IR}≤slant 26). Of these, 5459 galaxies are at z\\gt 1.5 and 9621 are at 0.7\\lt z\\lt 1.5, where Hα falls in the G141 wavelength coverage. The typical redshift error for {{JH}}{IR}≤slant 24 galaxies is {σ }z≈ 0.003× (1+z), I.e., one native WFC3 pixel. The 3σ limit for emission line fluxes of point sources is 2.1× {10}-17 erg s-1 cm-2. All 2D and 1D spectra, as well as redshifts, line fluxes, and other derived parameters, are publicly available.18

Mechanism of CO 2 Fixation by Ir I -X Bonds (X = OH, OR, N, C)

KAUST Repository

Vummaleti, Sai V. C.; Talarico, Giovanni; Nolan, Steven P.; Cavallo, Luigi; Poater, Albert

2015-01-01

Density functional theory calculations have been used to investigate the CO2 fixation mechanism proposed by Nolan et al. for the IrI complex [Ir(cod)(IiPr)(OH)] (1; cod = 1,5-cyclooctadiene; IiPr = 1,3-diisopropylimidazol-2-ylidene) and its derivatives. For 1, our results suggest that CO2 insertion is the rate-limiting step rather than the dimerization step. Additionally, in agreement with the experimental results, our results show that CO2 insertion into the Ir-OR1 (R1 = H, methyl, and phenyl) and Ir-N bonds is kinetically facile, and the calculated activation energies span a range of only 12.0-23.0 kcal/mol. Substantially higher values (35.0-50.0 kcal/mol) are reported for analogous Ir-C bonds. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Mechanism of CO 2 Fixation by Ir I -X Bonds (X = OH, OR, N, C)

KAUST Repository

Vummaleti, Sai V. C.

2015-09-08

Density functional theory calculations have been used to investigate the CO2 fixation mechanism proposed by Nolan et al. for the IrI complex [Ir(cod)(IiPr)(OH)] (1; cod = 1,5-cyclooctadiene; IiPr = 1,3-diisopropylimidazol-2-ylidene) and its derivatives. For 1, our results suggest that CO2 insertion is the rate-limiting step rather than the dimerization step. Additionally, in agreement with the experimental results, our results show that CO2 insertion into the Ir-OR1 (R1 = H, methyl, and phenyl) and Ir-N bonds is kinetically facile, and the calculated activation energies span a range of only 12.0-23.0 kcal/mol. Substantially higher values (35.0-50.0 kcal/mol) are reported for analogous Ir-C bonds. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ternary electrocatalysts for oxidizing ethanol to carbon dioxide: making ir capable of splitting C-C bond.

Science.gov (United States)

Li, Meng; Cullen, David A; Sasaki, Kotaro; Marinkovic, Nebojsa S; More, Karren; Adzic, Radoslav R

2013-01-09

Splitting the C-C bond is the main obstacle to electrooxidation of ethanol (EOR) to CO(2). We recently demonstrated that the ternary PtRhSnO(2) electrocatalyst can accomplish that reaction at room temperature with Rh having a unique capability to split the C-C bond. In this article, we report the finding that Ir can be induced to split the C-C bond as a component of the ternary catalyst. We characterized and compared the properties of several carbon-supported nanoparticle (NP) electrocatalysts comprising a SnO(2) NP core decorated with multimetallic nanoislands (MM' = PtIr, PtRh, IrRh, PtIrRh) prepared using a seeded growth approach. An array of characterization techniques were employed to establish the composition and architecture of the synthesized MM'/SnO(2) NPs, while electrochemical and in situ infrared reflection absorption spectroscopy studies elucidated trends in activity and the nature of the reaction intermediates and products. Both EOR reactivity and selectivity toward CO(2) formation of several of these MM'/SnO(2)/C electrocatalysts are significantly higher compared to conventional Pt/C and Pt/SnO(2)/C catalysts. We demonstrate that the PtIr/SnO(2)/C catalyst with high Ir content shows outstanding catalytic properties with the most negative EOR onset potential and reasonably good selectivity toward ethanol complete oxidation to CO(2).

Temperature-dependent absorption cross-section measurements of 1-butene (1-C4H8) in VUV and IR

KAUST Repository

Es-sebbar, Et-touhami

2013-01-01

Vacuum ultraviolet (VUV) and infrared (IR) absorption cross-section measurements of 1-butene (1-C4H8; CH2=CHCH2CH3; Butylene) are reported over the temperature range of 296-529K. The VUV measurements are performed between 115 and 205nm using synchrotron radiation as a tunable VUV light source. Fourier Transform Infrared (FTIR) spectroscopy is employed to measure absorption cross-section and band strengths in the IR region between 1.54 and 25μm (~6500-400cm-1). The measured room-temperature VUV and IR absorption cross-sections are compared with available literature data and are found to be in good agreement. The oscillator strength for the electronic transition (A1A\\'→X1A\\') around 150-205nm is determined to be 0.32±0.01.The gas temperature has a strong effect on both VUV and IR spectra. Measurements made in the VUV region show that the peak value of the band cross-section decreases and the background continuum increases with increasing gas temperature. This behavior is due to a change in the rotational and vibrational population distribution of 1-butene molecule. Similar changes in rotational population are observed in the IR spectra. Moreover, variation of the IR spectra with temperature is used to measure the enthalpy difference between syn and skew conformations of 1-butene and is found to be 0.24±0.03. kcal/mol, which is in excellent agreement with values reported in the literature. The measurements reported in this work will provide the much-needed spectroscopic information for the development of high-temperature quantitative diagnostics in combustion applications and validation of atmospheric chemistry models of extra-solar planets. © 2012 Elsevier Ltd.

The use of UV, FT-IR and Raman spectra for the identification of the newest penem analogs: solutions based on mathematic procedure and the density functional theory.

Science.gov (United States)

Cielecka-Piontek, J; Lewandowska, K; Barszcz, B; Paczkowska, M

2013-02-15

The application of ultraviolet, FT-IR and Raman spectra was proposed for identification studies of the newest penem analogs (doripenem, biapenem and faropenem). An identification of the newest penem analogs based on their separation from related substances was achieved after the application of first derivative of direct spectra in ultraviolet which permitted elimination of overlapping effects. A combination of experimental and theoretical studies was performed for analyzing the structure and vibrational spectra (FT-IR and Raman spectra) of doripenem, biapenem and faropenem. The calculations were conducted using the density functional theory with the B3LYP hybrid functional and 6-31G(d,p) basis set. The confirmation of the applicability of the DFT methodology for interpretation of vibrational IR and Raman spectra of the newest penem analogs contributed to determination of changes of vibrations in the area of the most labile bonds. By employing the theoretical approach it was possible to eliminate necessity of using reference standards which - considering the instability of penem analogs - require that correction coefficients are factored in. Copyright © 2012 Elsevier B.V. All rights reserved.

SPITZER OBSERVATIONS OF BOW SHOCKS AND OUTFLOWS IN RCW 38

Energy Technology Data Exchange (ETDEWEB)

Winston, E. [ESA-ESTEC (SRE-SA), Keplerlaan 1, 2201 AZ Noordwijk ZH (Netherlands); Wolk, S. J.; Bourke, T. L.; Spitzbart, B. [Harvard Smithsonian Center for Astrophysics, 60 Garden St., Cambridge, MA 02138 (United States); Megeath, S. T. [Ritter Observatory, Department of Physics and Astronomy, University of Toledo, 2801 W. Bancroft Ave., Toledo, OH 43606 (United States); Gutermuth, R., E-mail: ewinston@rssd.esa.int [Five Colleges Astronomy Department, Smith College, Northampton, MA 01027 (United States)

2012-01-10

We report Spitzer observations of five newly identified bow shocks in the massive star-forming region RCW 38. Four are visible at Infrared Array Camera (IRAC) wavelengths, the fifth is only visible at 24 {mu}m. Chandra X-ray emission indicates that winds from the central O5.5 binary, IRS 2, have caused an outflow to the northeast and southwest of the central subcluster. The southern lobe of hot ionized gas is detected in X-rays; shocked gas and heated dust from the shock front are detected with Spitzer at 4.5 and 24 {mu}m. The northern outflow may have initiated the present generation of star formation, based on the filamentary distribution of the protostars in the central subcluster. Further, the bow-shock driving star, YSO 129, is photo-evaporating a pillar of gas and dust. No point sources are identified within this pillar at near- to mid-IR wavelengths. We also report on IRAC 3.6 and 5.8 {mu}m observations of the cluster DBS2003-124, northeast of RCW 38, where 33 candidate young stellar objects (YSOs) are identified. One star associated with the cluster drives a parsec-scale jet. Two Herbig-Haro objects associated with the jet are visible at IRAC and Multiband Imaging Photometer for Spitzer (MIPS) wavelengths. The jet extends over a distance of {approx}3 pc. Assuming a velocity of 100 km s{sup -1} for the jet material gives an age of 3 Multiplication-Sign 10{sup 4} yr, indicating that the star (and cluster) are likely to be very young, with a similar or possibly younger age than RCW 38, and that star formation is ongoing in the extended RCW 38 region.

SPITZER OBSERVATIONS OF BOW SHOCKS AND OUTFLOWS IN RCW 38

International Nuclear Information System (INIS)

Winston, E.; Wolk, S. J.; Bourke, T. L.; Spitzbart, B.; Megeath, S. T.; Gutermuth, R.

2012-01-01

We report Spitzer observations of five newly identified bow shocks in the massive star-forming region RCW 38. Four are visible at Infrared Array Camera (IRAC) wavelengths, the fifth is only visible at 24 μm. Chandra X-ray emission indicates that winds from the central O5.5 binary, IRS 2, have caused an outflow to the northeast and southwest of the central subcluster. The southern lobe of hot ionized gas is detected in X-rays; shocked gas and heated dust from the shock front are detected with Spitzer at 4.5 and 24 μm. The northern outflow may have initiated the present generation of star formation, based on the filamentary distribution of the protostars in the central subcluster. Further, the bow-shock driving star, YSO 129, is photo-evaporating a pillar of gas and dust. No point sources are identified within this pillar at near- to mid-IR wavelengths. We also report on IRAC 3.6 and 5.8 μm observations of the cluster DBS2003-124, northeast of RCW 38, where 33 candidate young stellar objects (YSOs) are identified. One star associated with the cluster drives a parsec-scale jet. Two Herbig-Haro objects associated with the jet are visible at IRAC and Multiband Imaging Photometer for Spitzer (MIPS) wavelengths. The jet extends over a distance of ∼3 pc. Assuming a velocity of 100 km s –1 for the jet material gives an age of 3 × 10 4 yr, indicating that the star (and cluster) are likely to be very young, with a similar or possibly younger age than RCW 38, and that star formation is ongoing in the extended RCW 38 region.

Multi-center vs. two-center bonding within the hetero-polyanion in Eu{sub 2}GaPt{sub 2} and its prototype Ca{sub 2}SiIr{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Poettgen, Rainer [Institut fuer Anorganische und Analytische Chemie, Universitaet Muenster (Germany); Borrmann, Horst; Grin, Yuri [Max-Planck-Institut fuer Chemische Physik fester Stoffe, Dresden (Germany)

2017-11-17

The compound Eu{sub 2}GaPt{sub 2} was synthesized from the elements in a sealed tantalum tube. Its Ca{sub 2}SiIr{sub 2}-type crystal structure was refined from single-crystal X-ray diffraction data: space group C2/c, a = 9.8775(6), b = 5.8621(6), c = 7.9677(5) Aa, β = 102.257(4) , R{sub F} = 0.039, 1344 observed reflections, and 25 variable parameters. The platinum (iridium) atoms in Eu{sub 2}GaPt{sub 2} and Ca{sub 2}SiIr{sub 2} form linear chains of dumbbells [2c(Pt-Pt) or 2c(Ir-Ir) bonds, respectively]. These chains are interconnected to 2D polyanions in Eu{sub 2}GaPt{sub 2} by the gallium atoms forming 4c(Ga-Pt-Ga-Pt) or by silicon atoms forming 2c(Si-Ir) bonds in Ca{sub 2}SiIr{sub 2}. The polyanion bonds to the europium (calcium) matrix via the pseudo lone-pairs at the gallium (silicon) atoms. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Two-trace two-dimensional (2T2D) correlation spectroscopy - A method for extracting useful information from a pair of spectra

Science.gov (United States)

Noda, Isao

2018-05-01

Two-trace two-dimensional (2T2D) correlation spectroscopy, where a pair of spectra are compared as 2D maps by a form of cross correlation analysis, is introduced. In 2T2D, spectral intensity changes of bands arising from the same origin, which cannot change independently of each other, are synchronized. Meanwhile, those arising from different sources may and often do change asynchronously. By taking advantage of this property, one can distinguish and classify a number of contributing bands present in the original pair of spectra in a systematic manner. Highly overlapped neighboring bands originating from different sources can also be identified by the presence of asynchronous cross peaks, thus enhancing the apparent spectral resolution. Computational procedure to obtain 2T2D correlation spectra and their interpretation method, as well as an illustrative description of the basic concept in the vector phase space, are provided. 2T2D spectra may also be viewed as individual building blocks of the generalized 2D correlation spectra derived from a series of more than two spectral data. Some promising application potentials of 2T2D correlation and integration with established advanced 2D correlation techniques are discussed.

Synthesis and characteristics of a novel 3-D organic amine oxalate: (enH2)1.5[Bi3(C2O4)6(CO2CONHCH2CH2NH3)].6.5H2O

International Nuclear Information System (INIS)

Yu Xiaohong; Zhang Hanhui; Cao Yanning; Chen Yiping; Wang Zhen

2006-01-01

A novel 3-D compound of (enH 2 ) 1.5 [Bi 3 (C 2 O 4 ) 6 (CO 2 CONHCH 2 CH 2 NH 3 )].6.5H 2 O has been hydrothermally synthesized and characterized by IR, ultraviolet-visible diffuse reflection integral spectrum (UV-Vis DRIS), fluorescence spectra, TGA and single crystal X-ray diffraction. It crystallizes in the monoclinic system, space group C2/c with a=31.110(8)A, b=11.544(3)A, c=22.583(6)A, β=112.419(3) o , V=7497(3)A 3 , Z=8, R 1 =0.0463 and wR 2 =0.1393 for unique 7686 reflections I>2σ(I). In the title compound, the Bi atoms have eight-fold and nine-fold coordination with respect to the oxygen atoms, with the Bi atoms in distorted dodecahedron and monocapped square antiprism, respectively. The 3-D framework of the title compound contains channels and is composed of linkages between Bi atoms and oxalate units, forming honeycomb-like layers with two kinds of 6+6 membered aperture, and pillared by oxalate ligands and monamide groups. The channels have N-ethylamine oxalate monamide group - CO 2 CONHCH 2 CH 2 NH 3 + , which is formed by the in situ reaction of en and oxalate acid. At room temperature, the complex exhibits intense blue luminescence with an emission peak at 445nm

Styrylpyrylium Salts: 1H and 13C NMR High-Resolution Spectroscopy (1D and 2D

Directory of Open Access Journals (Sweden)

Jean Claude W. Ouédraogo

2010-01-01

Full Text Available 1H and 13C NMR high-resolution spectroscopy (1D and 2D (1H, 1H-COSY, HSQC, HMBC for four styrylpyrylium perchlorates were carried out and signal attributions are reported. Chemical shifts observed on 13C NMR spectra for the styrylpyrylium salts were compared with net atomic charge for carbon obtained by AM1 semiempirical calculations. The position of the styryl group present low effect on chemical shifts for carbon atoms, while the presence of methyl group led to the unshielding of the substituted carbon.

Visible and Near-IR Reflectance Spectra of Smectite Acquired Under Dry Conditions for Interpretation of Martian Surface Mineralogy

Science.gov (United States)

Morris, Richard V.; Achilles, Cherie N; Archer, Paul D.; Graff, Trevor G.; Agresti, David G.; Ming, Douglas W; Golden, Dadi C.; Mertzman, Stanley A.

2011-01-01

Visible and near-IR (VNIR) spectra from the MEx OMEGA and the MRO CRISM hyper-spectral imaging instruments have spectral features associated with the H2O molecule and M OH functional groups (M = Mg, Fe, Al, and Si). Mineralogical assignments of martian spectral features are made on the basis of laboratory VNIR spectra, which were often acquired under ambient (humid) conditions. Smectites like nontronite, saponite, and montmorillionite have interlayer H2O that is exchangeable with their environment, and we have acquired smectite reflectance spectra under dry environmental conditions for interpretation of martian surface mineralogy. We also obtained chemical, Moessbauer (MB), powder X-ray diffraction (XRD), and thermogravimetric (TG) data to understand variations in spectral properties. VNIR spectra were recorded in humid lab air at 25-35C, in a dynamic dry N2 atmosphere (50-150 ppmv H2O) after exposing the smectite samples (5 nontronites, 3 montmorillionites, and 1 saponite) to that atmosphere for up to approximately l000 hr each at 25-35C, approximately 105C, and approximately 215C, and after re-exposure to humid lab air. Heating at 105C and 215C for approximately 1000 hr is taken as a surrogate for geologic time scales at lower temperatures. Upon exposure to dry N2, the position and intensity of spectral features associated with M-OH were relatively insensitive to the dry environment, and the spectral features associated with H2O (e.g., approximately 1.90 micrometers) decreased in intensity and are sometimes not detectable by the end of the 215C heating step. The position and intensity of H2O spectral features recovered upon re-exposure to lab air. XRD data show interlayer collapse for the nontronites and Namontmorillionites, with the interlayer remaining collapsed for the latter after re-exposure to lab air. The interlayer did not collapse for the saponite and Ca-montmorillionite. TG data show that the concentration of H2O derived from structural OH was invariant

Calculation of the structure and IR spectrum of methyl-b-D-glucopyranoside by density functional theory

International Nuclear Information System (INIS)

Babkov, L.M.; Korolevich, M.V.; Moisejkina, E.A.

2010-01-01

Structural-dynamic models of methyl-b-D-glucopyranoside have been constructed by a density functional method using a B3LYP functional in bases 6-31G(d) and 6-31+G(d,p). Energies have been minimized. Structures, dipole moments, polarizabilities, frequencies of normal modes in the harmonic approximation, and the intensity distribution in the molecular IR spectrum have been calculated. The calculation results have been compared with both the experimental spectra of methyl-b-D-glucopyranoside in the region 400-3700 cm -1 and data obtained within the framework of an approach that uses the classical valence-force method to calculate normal mode frequencies and the quantum-chemical CNDO/2 technique to calculate the electronic structure. (authors)

Wannier–Stark electro-optical effect, quasi-guided and photonic modes in 2D macroporous silicon structures with SiO_2 coatings

International Nuclear Information System (INIS)

Karachevtseva, L.; Goltviansky, Yu.; Sapelnikova, O.; Lytvynenko, O.; Stronska, O.; Bo, Wang; Kartel, M.

2016-01-01

Highlights: • The IR absorption spectra of oxidized macroporous silicon were studied. • The Wannier–Stark electro-optical effect on Si-SiO_2 boundary was confirmed. • An additional electric field of quasi-guided optical modes was evaluated. • The photonic modes and band gaps were measured as peculiarities in absorption spectra. - Abstract: Opportunities to enhance the properties of structured surfaces were demonstrated on 2D macroporous silicon structures with SiO_2 coatings. We investigated the IR light absorption oscillations in macroporous silicon structures with SiO2 coatings 0–800 nm thick. The Wannier–Stark electro-optical effect due to strong electric field on Si-SiO_2boundary and an additional electric field of quasi-guided optical modes were taken into account. The photonic modes and band gaps were also considered as peculiarities in absorbance spectra of macroporous silicon structures with a thick SiO_2 coating. The photonic modes do not coincide with the quasi-guided modes in the silicon matrix and do not appear in absorption spectra of 2D macroporous silicon structures with surface nanocrystals.

Ab initio and density functional force field studies on the IR spectra and structure of diazonium dicyanomethylide (diazodicyanomethane)

Science.gov (United States)

Georgieva, Miglena K.

2004-03-01

The structure of diazonium dicyanomethylide (diazodicyanomethane) +N 2-C(CN) 2-↔N 2C(CN) 2 has been studied on the basis of ab initio HF, MP2 and DFT BLYP force field calculations, as well as of literature IR spectra and X-ray diffraction structural data. The results have been compared with those obtained for a series of chemical relatives of the title compound, i.e. molecules, push-pull molecules, anions and zwitterions, containing α-dicyano or diazo fragments, and especially substituted ammonium dicyanomethylides and diazomethane +N 2-CH 2-↔N 2CH 2. It has been found on the basis of spectral, bond length, bond order and electric charge analyses that the diazonium (or carbanionic, left) canonical form is much more important for the title zwitterion, than the corresponding one for diazomethane. So, the title compound can be named (and considered as) both diazonium dicyanomethylide and dicyanodiazomethane.

Theoretical studies on photoelectron and IR spectral properties of Br2.-(H2O)n clusters.

Science.gov (United States)

Pathak, A K; Mukherjee, T; Maity, D K

2007-07-28

We report vertical detachment energy (VDE) and IR spectra of Br2.-.(H2O)n clusters (n=1-8) based on first principles electronic structure calculations. Cluster structures and IR spectra are calculated at Becke's half-and-half hybrid exchange-correlation functional (BHHLYP) with a triple split valence basis function, 6-311++G(d,p). VDE for the hydrated clusters is calculated based on second order Moller-Plesset perturbation (MP2) theory with the same set of basis function. On full geometry optimization, it is observed that conformers having interwater hydrogen bonding among solvent water molecules are more stable than the structures having double or single hydrogen bonded structures between the anionic solute, Br2.-, and solvent water molecules. Moreover, a conformer having cyclic interwater hydrogen bonded network is predicted to be more stable for each size hydrated cluster. It is also noticed that up to four solvent H2O units can reside around the solute in a cyclic interwater hydrogen bonded network. The excess electron in these hydrated clusters is localized over the solute atoms. Weighted average VDE is calculated for each size (n) cluster based on statistical population of the conformers at 150 K. A linear relationship is obtained for VDE versus (n+3)(-1/3) and bulk VDE of Br2.- aqueous solution is calculated as 10.01 eV at MP2 level of theory. BHHLYP density functional is seen to make a systematic overestimation in VDE values by approximately 0.5 eV compared to MP2 data in all the hydrated clusters. It is observed that hydration increases VDE of bromine dimer anion system by approximately 6.4 eV. Calculated IR spectra show that the formation of Br2.--water clusters induces large shifts from the normal O-H stretching bands of isolated water keeping bending modes rather insensitive. Hydrated clusters, Br2.-.(H2O)n, show characteristic sharp features of O-H stretching bands of water in the small size clusters.

Theoretical studies on photoelectron and IR spectral properties of Br2.-(H2O)n clusters

Science.gov (United States)

Pathak, A. K.; Mukherjee, T.; Maity, D. K.

2007-07-01

We report vertical detachment energy (VDE) and IR spectra of Br2•-•(H2O)n clusters (n=1-8) based on first principles electronic structure calculations. Cluster structures and IR spectra are calculated at Becke's half-and-half hybrid exchange-correlation functional (BHHLYP) with a triple split valence basis function, 6-311++G(d,p). VDE for the hydrated clusters is calculated based on second order Moller-Plesset perturbation (MP2) theory with the same set of basis function. On full geometry optimization, it is observed that conformers having interwater hydrogen bonding among solvent water molecules are more stable than the structures having double or single hydrogen bonded structures between the anionic solute, Br2•-, and solvent water molecules. Moreover, a conformer having cyclic interwater hydrogen bonded network is predicted to be more stable for each size hydrated cluster. It is also noticed that up to four solvent H2O units can reside around the solute in a cyclic interwater hydrogen bonded network. The excess electron in these hydrated clusters is localized over the solute atoms. Weighted average VDE is calculated for each size (n) cluster based on statistical population of the conformers at 150K. A linear relationship is obtained for VDE versus (n+3)-1/3 and bulk VDE of Br2•- aqueous solution is calculated as 10.01eV at MP2 level of theory. BHHLYP density functional is seen to make a systematic overestimation in VDE values by ˜0.5eV compared to MP2 data in all the hydrated clusters. It is observed that hydration increases VDE of bromine dimer anion system by ˜6.4eV. Calculated IR spectra show that the formation of Br2•--water clusters induces large shifts from the normal O-H stretching bands of isolated water keeping bending modes rather insensitive. Hydrated clusters, Br2•-•(H2O)n, show characteristic sharp features of O-H stretching bands of water in the small size clusters.

DFT study of IR and Raman spectra of phosphotrihydrazone dendrimer with terminal phenolic groups

Science.gov (United States)

Furer, V. L.; Vandyukov, A. E.; Majoral, J. P.; Caminade, A. M.; Kovalenko, V. I.

2017-09-01

FT Raman and infrared spectra of phosphotrihydrazone (S)P[N(CH3)Ndbnd CHsbnd C6H4sbnd OH]3 (G0) were recorded. This compound is a zero generation phosphorus dendrimer with terminal phenolic groups. Optimal geometry and vibrational frequencies were calculated for G0 using the density functional theory (DFT). The molecule studied has C3 symmetry. In the molecule G0, each sbnd C6H4sbnd CHdbnd Nsbnd N(CH3)sbnd P arm is flat. Optimized geometric parameters correspond to experimental data. The core of the dendrimer manifests itself as a band at 647 cm-1 in the Raman spectrum of G0 related to Pdbnd S stretching. Phenolic end functions exhibit a well-defined band at 3374 cm-1 in the experimental IR spectrum of G0. The observed frequency of the OH stretching vibrations of the phenolic groups is lower than the theoretical value due to the intermolecular Osbnd H⋯O hydrogen bond. This hydrogen bond is also responsible for the higher intensity of this band in the experimental IR spectrum compared with the theoretical value. DFT calculations suggest full assignment of normal modes. Global and local descriptors characterize the reactivity of the core and end groups.

Experimental and theoretical study on the structure and vibrational spectra of β-2-aminopyridinium dihydrogenphosphate

Science.gov (United States)

Çırak, Çağrı; Demir, Selçuk; Ucun, Fatih; Çubuk, Osman

2011-08-01

Experimental and theoretical vibrational spectra of β-2-aminopyridinium dihydrogenphosphate (β-2APDP) have been investigated. The FT-IR spectrum of β-2APDP was recorded in the region 4000-400 cm -1. The optimized molecular structure and theoretical vibrational frequencies of β-2APDP have been investigated using ab initio Hartree-Fock (HF) and density functional B3LYP method with 6-311++G(d,p) basis set. The optimized geometric parameters (bond lengths and bond angles) and theoretical frequencies have been compared with the corresponding experimental data and it is found that they agree well with each other. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. Furthermore, the used scale factors were obtained from the ratio of the frequency values of the strongest peaks in the experimental and theoretical IR spectra. From the results it was concluded that the B3LYP method is superior to the HF method for the vibrational frequencies.

FAR-INFRARED PROPERTIES OF SPITZER-SELECTED LUMINOUS STARBURSTS

International Nuclear Information System (INIS)

Kovacs, A.; Omont, A.; Fiolet, N.; Beelen, A.; Dole, H.; Lagache, G.; Lonsdale, C.; Polletta, M.; Greve, T. R.; Borys, C.; Dowell, C. D.; Bell, T. A.; Cox, P.; De Breuck, C.; Farrah, D.; Menten, K. M.; Owen, F.

2010-01-01

We present SHARC-2 350 μm data on 20 luminous z ∼ 2 starbursts with S 1.2 m m > 2 mJy from the Spitzer-selected samples of Lonsdale et al. and Fiolet et al. All the sources were detected, with S 350 μ m > 25 mJy for 18 of them. With the data, we determine precise dust temperatures and luminosities for these galaxies using both single-temperature fits and models with power-law mass-temperature distributions. We derive appropriate formulae to use when optical depths are non-negligible. Our models provide an excellent fit to the 6 μm-2 mm measurements of local starbursts. We find characteristic single-component temperatures T 1 ≅ 35.5 ± 2.2 K and integrated infrared (IR) luminosities around 10 12.9±0.1 L sun for the SWIRE-selected sources. Molecular gas masses are estimated at ≅4 x 10 10 M sun , assuming κ 850 μ m = 0.15 m 2 kg -1 and a submillimeter-selected galaxy (SMG)-like gas-to-dust mass ratio. The best-fit models imply ∼>2 kpc emission scales. We also note a tight correlation between rest-frame 1.4 GHz radio and IR luminosities confirming star formation as the predominant power source. The far-IR properties of our sample are indistinguishable from the purely submillimeter-selected populations from current surveys. We therefore conclude that our original selection criteria, based on mid-IR colors and 24 μm flux densities, provides an effective means for the study of SMGs at z ∼ 1.5-2.5.

Infrared Spectra and Structures of SiH{sub 2}-(CH{sub 2}){sub 2} and CH{sub 2}=CH-SiH{sub 3} Intermediates Prepared in Reactions of Laser-ablated Silicon Atoms with Ethane

Energy Technology Data Exchange (ETDEWEB)

Cho, Han-Gook [Incheon National University, Incheon (Korea, Republic of); Andrews, Lester [University of Virginia, Charlottesville (United States)

2016-03-15

SiH{sub 2}-(CH{sub 2}){sub 2} and CH{sub 2}=CH-SiH{sub 3} were observed in the matrix IR spectra following reactions of laser-ablated Si atoms with ethane on the basis of correlation with computed frequencies. Evidently photon energy is required for the formation of the cyclic Si compound. These Si complexes are similar to the primary products in the previous studies of group 4 metals, in line with the previous results that s{sup 2}p{sup 2} and s{sup 2}d{sup 2} electronic configurations yield similar products. The relatively long C–C bond in the cyclic Si product reflects the structural strain, and the short C-Si and C-C bonds of CH{sub 3}CH=SiH{sub 2} and CH{sub 2}=CH-SiH{sub 3} show that they are true double bonds in line with the natural bond orders. Reactions of transition-metal atoms with small alkanes and halomethanes have been studied in a series of recent investigations. High oxidation-state products (methylidenes and methylidynes) along with insertion complexes were identified in the matrix spectra. It is interesting whether or not Si, a group 14 metalloid, undergoes similar reactions with larger hydrocarbons to provide higher oxidation-state compounds.

Experimental and theoretical studies of the VUV emission and absorption spectra of H{sub 2}, HD and D{sub 2} molecules; Etude experimentale et theorique des spectres d'emission et d'absorption VUV des molecules H{sub 2}, D{sub 2} et HD

Energy Technology Data Exchange (ETDEWEB)

Roudjane, M

2007-12-15

The aim of this thesis is to carry out an experimental study of the absorption and emission spectra of the D{sub 2} and HD isotopes, with high resolution, in the VUV domain and to supplement it by a theoretical study of the excited electronic states involved in the observed transitions. The emission spectra of HD and D{sub 2} are produced by Penning discharge source operating under low pressure and are recorded in the spectral range 78 - 170 nm. The recorded spectra contains more than 20.000 lines. The analysis of the spectrum consists in identifying and assigning the lines to the electronic transitions between energy levels of the molecule. The present analysis is based on our theoretical calculations of the ro-vibrational energy levels of the excited electronic states and the transition probabilities from these states towards the energy levels of the fundamental state. The theoretical results are obtained by resolving the coupled equations between the excited electronic states B{sup 1}{sigma}{sub u}{sup 1}, B'{sup 1}{sigma}{sub u}{sup 1}, C{sup 1}{pi}{sub u}{sup 1} and D{sup 1}{pi}{sub u}{sup 1}, taking into account the nonadiabatic couplings between these states, and they are obtained in the adiabatic approximation for the excited electronic states B''B-bar{sup 1}{sigma}{sub u}{sup +}, D'{sup 1}{pi}{sub u}{sup 1} and D''{sup 1}{pi}{sub u}{sup 1}. The equations are resolved using a modern method based on the discretization variables representation method. In addition, we have carried out a study of the absorption spectra of the HD and D{sub 2} molecules.

Measurement of a 2D fast-ion velocity distribution function by tomographic inversion of fast-ion D-alpha spectra

DEFF Research Database (Denmark)

Salewski, Mirko; Geiger, B.; Jacobsen, Asger Schou

2014-01-01

We present the first measurement of a local fast-ion 2D velocity distribution function f(v‖, v⊥). To this end, we heated a plasma in ASDEX Upgrade by neutral beam injection and measured spectra of fast-ion Dα (FIDA) light from the plasma centre in three views simultaneously. The measured spectra ...... can measure spectra in up to seven views simultaneously in the next ASDEX Upgrade campaign which would further improve measurements of f(v‖, v⊥) by tomographic inversion.......We present the first measurement of a local fast-ion 2D velocity distribution function f(v‖, v⊥). To this end, we heated a plasma in ASDEX Upgrade by neutral beam injection and measured spectra of fast-ion Dα (FIDA) light from the plasma centre in three views simultaneously. The measured spectra...... agree very well with synthetic spectra calculated from a TRANSP/NUBEAM simulation. Based on the measured FIDA spectra alone, we infer f(v‖, v⊥) by tomographic inversion. Salient features of our measurement of f(v‖, v⊥) agree reasonably well with the simulation: the measured as well as the simulated f...

Ion beam synthesis of IrSi3 by implantation of 2 MeV Ir ions

International Nuclear Information System (INIS)

Sjoreen, T.P.; Chisholm, M.F.; Hinneberg, H.J.

1992-11-01

Formation of a buried IrSi 3 layer in (111) oriented Si by ion implantation and annealing has been studied at an implantation energy of 2 MeV for substrate temperatures of 450--550C. Rutherford backscattering (RBS), ion channeling and cross-sectional transmission electron microscopy showed that a buried epitaxial IrSi 3 layer is produced at 550C by implanting ≥ 3.4 x 10 17 Ir/cm 2 and subsequently annealing for 1 h at 1000C plus 5 h at 1100C. At a dose of 3.4 x 10 17 Ir/cm 2 , the thickness of the layer varied between 120 and 190 nm and many large IrSi 3 precipitates were present above and below the film. Increasing the dose to 4.4 x 10 17 Ir/cm 2 improved the layer uniformity at the expense of increased lattice damage in the overlying Si. RBS analysis of layer formation as a function of substrate temperature revealed the competition between the mechanisms for optimizing surface crystallinity vs. IrSi 3 layer formation. Little apparent substrate temperature dependence was evident in the as-implanted state but after annealing the crystallinity of the top Si layer was observed to deteriorate with increasing substrate temperature while the precipitate coarsening and coalescence improved

Identification of Serine Conformers by Matrix-Isolation IR Spectroscopy Aided by Near-Infrared Laser-Induced Conformational Change, 2D Correlation Analysis, and Quantum Mechanical Anharmonic Computations.

Science.gov (United States)

Najbauer, Eszter E; Bazsó, Gábor; Apóstolo, Rui; Fausto, Rui; Biczysko, Malgorzata; Barone, Vincenzo; Tarczay, György

2015-08-20

The conformers of α-serine were investigated by matrix-isolation IR spectroscopy combined with NIR laser irradiation. This method, aided by 2D correlation analysis, enabled unambiguously grouping the spectral lines to individual conformers. On the basis of comparison of at least nine experimentally observed vibrational transitions of each conformer with empirically scaled (SQM) and anharmonic (GVPT2) computed IR spectra, six conformers were identified. In addition, the presence of at least one more conformer in Ar matrix was proved, and a short-lived conformer with a half-life of (3.7 ± 0.5) × 10(3) s in N2 matrix was generated by NIR irradiation. The analysis of the NIR laser-induced conversions revealed that the excitation of the stretching overtone of both the side chain and the carboxylic OH groups can effectively promote conformational changes, but remarkably different paths were observed for the two kinds of excitations.

THE SPITZER SURVEY OF INTERSTELLAR CLOUDS IN THE GOULD BELT. III. A MULTI-WAVELENGTH VIEW OF CORONA AUSTRALIS

International Nuclear Information System (INIS)

Peterson, Dawn E.; Bourke, Tyler L.; Forbrich, Jan; Patten, Brian M.; Caratti o Garatti, Alessio; Gutermuth, Robert A.; Joergensen, Jes K.; Allen, Lori E.; Dunham, Michael M.; Harvey, Paul M.; Evans, Neal J.; MerIn, Bruno; Chapman, Nicholas L.; Cieza, Lucas A.; Huard, Tracy L.; Knez, Claudia; Prager, Brian

2011-01-01

We present Spitzer Space Telescope IRAC and MIPS observations of a 0.85 deg 2 field including the Corona Australis (CrA) star-forming region. At a distance of 130 pc, CrA is one of the closest regions known to be actively forming stars, particularly within its embedded association, the Coronet. Using the Spitzer data, we identify 51 young stellar objects (YSOs) in CrA which include sources in the well-studied Coronet cluster as well as sources distributed throughout the molecular cloud. Twelve of the YSOs discussed are new candidates, one of which is located in the Coronet. Known YSOs retrieved from the literature are also added to the list, and a total of 116 candidate YSOs in CrA are compiled. Based on these YSO candidates, the star formation rate is computed to be 12 M sun Myr -1 , similar to that of the Lupus clouds. A clustering analysis was also performed, finding that the main cluster core, consisting of 68 members, is elongated (having an aspect ratio of 2.36), with a circular radius of 0.59 pc and mean surface density of 150 pc -2 . In addition, we analyze outflows and jets in CrA by means of new CO and H 2 data. We present 1.3 mm interferometric continuum observations made with the Submillimeter Array (SMA) covering R CrA, IRS 5, IRS 7, and IRAS 18595-3712 (IRAS 32). We also present multi-epoch H 2 maps and detect jets and outflows, study their proper motions, and identify exciting sources. The Spitzer and ISAAC/VLT observations of IRAS 32 show a bipolar precessing jet, which drives a CO(2-1) outflow detected in the SMA observations. There is also clear evidence for a parsec-scale precessing outflow, which is east-west oriented and originates in the SMA 2 region and likely driven by SMA 2 or IRS 7A.

The Carnegie-Spitzer-IMACS redshift survey of galaxy evolution since z = 1.5. I. Description and methodology

Energy Technology Data Exchange (ETDEWEB)

Kelson, Daniel D.; Williams, Rik J.; Dressler, Alan; McCarthy, Patrick J.; Shectman, Stephen A.; Mulchaey, John S.; Villanueva, Edward V.; Crane, Jeffrey D.; Quadri, Ryan F. [The Observatories of the Carnegie Institution for Science, 813 Santa Barbara Street, Pasadena, CA 91101 (United States)

2014-03-10

We describe the Carnegie-Spitzer-IMACS (CSI) Survey, a wide-field, near-IR selected spectrophotometric redshift survey with the Inamori Magellan Areal Camera and Spectrograph (IMACS) on Magellan-Baade. By defining a flux-limited sample of galaxies in Spitzer Infrared Array Camera 3.6 μm imaging of SWIRE fields, the CSI Survey efficiently traces the stellar mass of average galaxies to z ∼ 1.5. This first paper provides an overview of the survey selection, observations, processing of the photometry and spectrophotometry. We also describe the processing of the data: new methods of fitting synthetic templates of spectral energy distributions are used to derive redshifts, stellar masses, emission line luminosities, and coarse information on recent star formation. Our unique methodology for analyzing low-dispersion spectra taken with multilayer prisms in IMACS, combined with panchromatic photometry from the ultraviolet to the IR, has yielded high-quality redshifts for 43,347 galaxies in our first 5.3 deg{sup 2} of the SWIRE XMM-LSS field. We use three different approaches to estimate our redshift errors and find robust agreement. Over the full range of 3.6 μm fluxes of our selection, we find typical redshift uncertainties of σ {sub z}/(1 + z) ≲ 0.015. In comparisons with previously published spectroscopic redshifts we find scatters of σ {sub z}/(1 + z) = 0.011 for galaxies at 0.7 ≤ z ≤ 0.9, and σ {sub z}/(1 + z) = 0.014 for galaxies at 0.9 ≤ z ≤ 1.2. For galaxies brighter and fainter than i = 23 mag, we find σ {sub z}/(1 + z) = 0.008 and σ {sub z}/(1 + z) = 0.022, respectively. Notably, our low-dispersion spectroscopy and analysis yields comparable redshift uncertainties and success rates for both red and blue galaxies, largely eliminating color-based systematics that can seriously bias observed dependencies of galaxy evolution on environment.

Cold disks : Spitzer spectroscopy of disks around young stars with large gaps

NARCIS (Netherlands)

Blake, G. A.; Dullemond, C. P.; Merin, B.; Augereau, J. C.; Boogert, A. C. A.; Evans, N. J.; Geers, V. C.; Lahuis, F.; Kessler-Silacci, J. E.; Pontoppidan, K. M.; van Dishoeck, E. F.; Brown, J.M.

2007-01-01

We have identified four circumstellar disks with a deficit of dust emission from their inner 15-50 AU. All four stars have F-G spectral type and were uncovered as part of the Spitzer Space Telescope "Cores to Disks" Legacy Program Infrared Spectrograph (IRS) first-look survey of similar to 100 pre -

A SPITZER MIPS STUDY OF 2.5-2.0 M{sub Sun} STARS IN SCORPIUS-CENTAURUS

Energy Technology Data Exchange (ETDEWEB)

Chen, Christine H.; Bitner, Martin [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States); Pecaut, Mark; Mamajek, Eric E. [Department of Physics and Astronomy, University of Rochester, Rochester, NY 14627 (United States); Su, Kate Y. L., E-mail: cchen@stsci.edu [Steward Observatory, University of Arizona, 933 North Cherry Avenue, Tucson, AZ 85721 (United States)

2012-09-10

We have obtained Spitzer Space Telescope Multiband Imaging Photometer for Spitzer (MIPS) 24 {mu}m and 70 {mu}m observations of 215 nearby, Hipparcos B- and A-type common proper-motion single and binary systems in the nearest OB association, Scorpius-Centaurus. Combining our MIPS observations with those of other ScoCen stars in the literature, we estimate 24 {mu}m B+A-type disk fractions of 17/67 (25{sup +6}{sub -5}%), 36/131 (27{sup +4}{sub -4}%), and 23/95 (24{sup +5}{sub -4}%) for Upper Scorpius ({approx}11 Myr), Upper Centaurus Lupus ({approx}15 Myr), and Lower Centaurus Crux ({approx}17 Myr), respectively, somewhat smaller disk fractions than previously obtained for F- and G-type members. We confirm previous IRAS excess detections and present new discoveries of 51 protoplanetary and debris disk systems, with fractional infrared luminosities ranging from L{sub IR}/L{sub *} = 10{sup -6} to 10{sup -2} and grain temperatures ranging from T{sub gr} = 40 to 300 K. In addition, we confirm that the 24 {mu}m and 70 {mu}m excesses (or fractional infrared luminosities) around B+A-type stars are smaller than those measured toward F+G-type stars and hypothesize that the observed disk property dependence on stellar mass may be the result of a higher stellar companion fraction around B- and A-type stars at 10-200 AU. Finally, we note that the majority of the ScoCen 24 {mu}m excess sources also possess 12 {mu}m excess, indicating that Earth-like planets may be forming via collisions in the terrestrial planet zone at {approx}10-100 Myr.

The 12C/ 13C isotopic ratio in Titan hydrocarbons from Cassini/CIRS infrared spectra

Science.gov (United States)

Nixon, C. A.; Achterberg, R. K.; Vinatier, S.; Bézard, B.; Coustenis, A.; Irwin, P. G. J.; Teanby, N. A.; de Kok, R.; Romani, P. N.; Jennings, D. E.; Bjoraker, G. L.; Flasar, F. M.

2008-06-01

We have analyzed infrared spectra of Titan recorded by the Cassini Composite Infrared Spectrometer (CIRS) to measure the isotopic ratio 12C/ 13C in each of three chemical species in Titan's stratosphere: CH 4, C 2H 2 and C 2H 6. This is the first measurement of 12C/ 13C in any C 2 molecule on Titan, and the first measurement of 12CH 4/ 13CH 4 (non-deuterated) on Titan by remote sensing. Our spectra cover five widely-spaced latitudes, 65° S to 71° N and we have searched for both latitude variability of 12C/ 13C within a given species, and also for differences between the 12C/ 13C in the three gases. For CH 4 alone, we find C12/C13=76.6±2.7 (1- σ), essentially in agreement with the 12CH 4/ 13CH 4 measured by the Huygens Gas Chromatograph/Mass Spectrometer instrument (GCMS) [Niemann, H.B., and 17 colleagues, 2005. Nature 438, 779-784]: 82.3±1.0, and also with measured values in H 13CN and 13CH 3D by CIRS at lower precision [Bézard, B., Nixon, C., Kleiner, I., Jennings, D., 2007. Icarus 191, 397-400; Vinatier, S., Bézard, B., Nixon, C., 2007. Icarus 191, 712-721]. For the C 2 species, we find C12/C13=84.8±3.2 in C 2H 2 and 89.8±7.3 in C 2H 6, a possible trend of increasingly value with molecular mass, although these values are both compatible with the Huygens GCMS value to within error bars. There are no convincing trends in latitude. Combining all fifteen measurements, we obtain a value of C12/C13=80.8±2.0, also compatible with GCMS. Therefore, the evidence is mounting that 12C/ 13C is some 8% lower on Titan than on the Earth (88.9, inorganic standard), and lower than typical for the outer planets ( 88±7 [Sada, P.V., McCabe, G.H., Bjoraker, G.L., Jennings, D.E., Reuter, D.C., 1996. Astrophys. J. 472, 903-907]). There is no current model for this enrichment, and we discuss several mechanisms that may be at work.

On the mid-infrared variability of candidate eruptive variables (exors): A comparison between Spitzer and WISE data

Energy Technology Data Exchange (ETDEWEB)

Antoniucci, S.; Giannini, T.; Li Causi, G.; Lorenzetti, D., E-mail: simone.antoniucci@oa-roma.inaf.it, E-mail: teresa.giannini@oa-roma.inaf.it, E-mail: gianluca.licausi@oa-roma.inaf.it, E-mail: dario.lorenzetti@oa-roma.inaf.it [INAF-Osservatorio Astronomico di Roma, via Frascati 33, I-00040 Monte Porzio (Italy)

2014-02-10

Aiming to statistically study the variability in the mid-IR of young stellar objects, we have compared the 3.6, 4.5, and 24 μm Spitzer fluxes of 1478 sources belonging to the C2D (Cores to Disks) legacy program with the WISE fluxes at 3.4, 4.6, and 22 μm. From this comparison, we have selected a robust sample of 34 variable sources. Their variations were classified per spectral Class (according to the widely accepted scheme of Class I/flat/II/III protostars), and per star forming region. On average, the number of variable sources decreases with increasing Class and is definitely higher in Perseus and Ophiuchus than in Chamaeleon and Lupus. According to the paradigm Class ≡ Evolution, the photometric variability can be considered to be a feature more pronounced in less evolved protostars, and, as such, related to accretion processes. Moreover, our statistical findings agree with the current knowledge of star formation activity in different regions. The 34 selected variables were further investigated for similarities with known young eruptive variables, namely the EXors. In particular, we analyzed (1) the shape of the spectral energy distribution, (2) the IR excess over the stellar photosphere, (3) magnitude versus color variations, and (4) output parameters of model fitting. This first systematic search for EXors ends up with 11 bona fide candidates that can be considered as suitable targets for monitoring or future investigations.

Enhancing signal detection and completely eliminating scattering using quasi-phase-cycling in 2D IR experiments.

Science.gov (United States)

Bloem, Robbert; Garrett-Roe, Sean; Strzalka, Halina; Hamm, Peter; Donaldson, Paul

2010-12-20

We demonstrate how quasi-phase-cycling achieved by sub-cycle delay modulation can be used to replace optical chopping in a box-CARS 2D IR experiment in order to enhance the signal size, and, at the same time, completely eliminate any scattering contamination. Two optical devices are described that can be used for this purpose, a wobbling Brewster window and a photoelastic modulator. They are simple to construct, easy to incorporate into any existing 2D IR setup, and have attractive features such as a high optical throughput and a fast modulation frequency needed to phase cycle on a shot-to-shot basis.

Spectrally edited 2D 13Csbnd 13C NMR spectra without diagonal ridge for characterizing 13C-enriched low-temperature carbon materials

Science.gov (United States)

Johnson, Robert L.; Anderson, Jason M.; Shanks, Brent H.; Fang, Xiaowen; Hong, Mei; Schmidt-Rohr, Klaus

2013-09-01

Two robust combinations of spectral editing techniques with 2D 13Csbnd 13C NMR have been developed for characterizing the aromatic components of 13C-enriched low-temperature carbon materials. One method (exchange with protonated and nonprotonated spectral editing, EXPANSE) selects cross peaks of protonated and nearby nonprotonated carbons, while the other technique, dipolar-dephased double-quantum/single-quantum (DQ/SQ) NMR, selects signals of bonded nonprotonated carbons. Both spectra are free of a diagonal ridge, which has many advantages: Cross peaks on the diagonal or of small intensity can be detected, and residual spinning sidebands or truncation artifacts associated with the diagonal ridge are avoided. In the DQ/SQ experiment, dipolar dephasing of the double-quantum coherence removes protonated-carbon signals; this approach also eliminates the need for high-power proton decoupling. The initial magnetization is generated with minimal fluctuation by combining direct polarization, cross polarization, and equilibration by 13C spin diffusion. The dipolar dephased DQ/SQ spectrum shows signals from all linkages between aromatic rings, including a distinctive peak from polycondensed aromatics. In EXPANSE NMR, signals of protonated carbons are selected in the first spectral dimension by short cross polarization combined with dipolar dephasing difference. This removes ambiguities of peak assignment to overlapping signals of nonprotonated and protonated aromatic carbons, e.g. near 125 ppm. Spin diffusion is enhanced by dipolar-assisted rotational resonance. Before detection, Csbnd H dipolar dephasing by gated decoupling is applied, which selects signals of nonprotonated carbons. Thus, only cross peaks due to magnetization originating from protonated C and ending on nearby nonprotonated C are retained. Combined with the chemical shifts deduced from the cross-peak position, this double spectral editing defines the bonding environment of aromatic, COO, and Cdbnd O carbons

A SPITZER IRS STUDY OF INFRARED VARIABILITY IN TRANSITIONAL AND PRE-TRANSITIONAL DISKS AROUND T TAURI STARS

International Nuclear Information System (INIS)

Espaillat, C.; Furlan, E.; D'Alessio, P.; Sargent, B.; Muzerolle, J.; Nagel, E.; Calvet, N.; Watson, Dan M.

2011-01-01

We present a Spitzer IRS study of variability in 14 T Tauri stars in the Taurus and Chamaeleon star-forming regions. The sample is composed of transitional and pre-transitional objects which contain holes and gaps in their disks. We detect variability between 5 and 38 μm in all but two of our objects on timescales of 2-3 years. Most of the variability observed can be classified as seesaw behavior, whereby the emission at shorter wavelengths varies inversely with the emission at longer wavelengths. For many of the objects we can reasonably reproduce the observed variability using irradiated disk models, particularly by changing the height of the inner disk wall by ∼20%. When the inner wall is taller, the emission at the shorter wavelengths is higher since the inner wall dominates the emission at 2-8 μm. The taller inner wall casts a larger shadow on the outer disk wall, leading to less emission at wavelengths beyond 20 μm where the outer wall dominates. We discuss how the possible presence of planets in these disks could lead to warps that cause changes in the height of the inner wall. We also find that crystalline silicates are common in the outer disks of our objects and that in the four disks in the sample with the most crystalline silicates, variability on timescales of 1 week is present. In addition to explaining the infrared variability described above, planets can create shocks and collisions which can crystallize the dust and lead to short timescale variability.

Regioselective aromatic substitution reactions of cyclometalated Ir(III) complexes: synthesis and photochemical properties of substituted Ir(III) complexes that exhibit blue, green, and red color luminescence emission.

Science.gov (United States)

Aoki, Shin; Matsuo, Yasuki; Ogura, Shiori; Ohwada, Hiroki; Hisamatsu, Yosuke; Moromizato, Shinsuke; Shiro, Motoo; Kitamura, Masanori

2011-02-07

In this manuscript, the regioselective halogenation, nitration, formylation, and acylation of Ir(tpy)(3) and Ir(ppy)(3) (tpy = 2-(4'-tolyl)pyridine and ppy = 2-phenylpyridine) and the subsequent conversions are described. During attempted bromination of the three methyl groups in fac-Ir(tpy)(3) using N-bromosuccinimide (NBS) and benzoyl peroxide (BPO), three protons at the 5'-position (p-position with respect to the C-Ir bond) of phenyl rings in tpy units were substituted by Br, as confirmed by (1)H NMR spectra, mass spectra, and X-ray crystal structure analysis. It is suggested that such substitution reactions of Ir complexes proceed via an ionic mechanism rather than a radical mechanism. UV-vis and luminescence spectra of the substituted Ir(III) complexes are reported. The introduction of electron-withdrawing groups such as CN and CHO groups at the 5'-position of tpy induces a blue shift of luminescence emission to about 480 nm, and the introduction of electron-donating groups such as an amino group results in a red shift to about 600 nm. A reversible change of emission for the 5'-amino derivative of Ir(tpy)(3), Ir(atpy)(3), between red and green occurs upon protonation and deprotonation.

IR spectra and structure of glasses in the BaO-WO3-P2O5 system

International Nuclear Information System (INIS)

Miroshnichenko, O.Ya.; Mombelli, V.V.

1979-01-01

Studied are IR absorption spectra and determined are the main structural characteristics of tungstophosphate glasses of the BaO-WO 3 -P 2 O 5 system in all the area of glass formation. It is shown that the main structural components of their anion network are phosphate chains consisting of PO 4 tetrahedrons and tungstate chains consisting of WO 4 tetrahedrons and of WO 6 octahedrons. These chains are connected by P-O-W bridges into three-dimentional tungstophosphate network, where the ratio of phosphate and tungstate structural units and their polymerization degree change without limits depending on the glass composition. Analysis of concentration frequency dependence and spectral band intensity permit to clarify the effect of each component on the glass structure in all the area of glass formation of the triple system

RESOLVING THE ACTIVE GALACTIC NUCLEUS AND HOST EMISSION IN THE MID-INFRARED USING A MODEL-INDEPENDENT SPECTRAL DECOMPOSITION

Energy Technology Data Exchange (ETDEWEB)

Hernán-Caballero, Antonio; Alonso-Herrero, Almudena [Instituto de Física de Cantabria, CSIC-UC, Avenida de los Castros s/n, E-39005, Santander (Spain); Hatziminaoglou, Evanthia [European Southern Observatory, Karl-Schwarzschild-Strasse 2, D-85748 Garching bei München (Germany); Spoon, Henrik W. W. [Cornell University, CRSR, Space Sciences Building, Ithaca, NY 14853 (United States); Almeida, Cristina Ramos [Instituto de Astrofísica de Canarias, Vía Láctea s/n, E-38205 La Laguna, Tenerife (Spain); Santos, Tanio Díaz [Núcleo de Astronomía de la Facultad de Ingeniería, Universidad Diego Portales, Av. Ejército Libertador 441, Santiago (Chile); Hönig, Sebastian F. [School of Physics and Astronomy, University of Southampton, Southampton SO18 1BJ (United Kingdom); González-Martín, Omaira [Centro de Radioastronomía y Astrofísica (CRyA-UNAM), 3-72 (Xangari), 8701, Morelia (Mexico); Esquej, Pilar, E-mail: ahernan@ifca.unican.es [Departamento de Astrofísica, Facultad de CC. Físicas, Universidad Complutense de Madrid, E-28040 Madrid (Spain)

2015-04-20

We present results on the spectral decomposition of 118 Spitzer Infrared Spectrograph (IRS) spectra from local active galactic nuclei (AGNs) using a large set of Spitzer/IRS spectra as templates. The templates are themselves IRS spectra from extreme cases where a single physical component (stellar, interstellar, or AGN) completely dominates the integrated mid-infrared emission. We show that a linear combination of one template for each physical component reproduces the observed IRS spectra of AGN hosts with unprecedented fidelity for a template fitting method with no need to model extinction separately. We use full probability distribution functions to estimate expectation values and uncertainties for observables, and find that the decomposition results are robust against degeneracies. Furthermore, we compare the AGN spectra derived from the spectral decomposition with sub-arcsecond resolution nuclear photometry and spectroscopy from ground-based observations. We find that the AGN component derived from the decomposition closely matches the nuclear spectrum with a 1σ dispersion of 0.12 dex in luminosity and typical uncertainties of ∼0.19 in the spectral index and ∼0.1 in the silicate strength. We conclude that the emission from the host galaxy can be reliably removed from the IRS spectra of AGNs. This allows for unbiased studies of the AGN emission in intermediate- and high-redshift galaxies—currently inaccesible to ground-based observations—with archival Spitzer/IRS data and in the future with the Mid-InfraRed Instrument of the James Webb Space Telescope. The decomposition code and templates are available at http://denebola.org/ahc/deblendIRS.

Neutron energy spectra of sup 2 sup 5 sup 2 Cf, Am-Be source and of the D(d,n) sup 3 He reaction

CERN Document Server

Sang Tae Park

2003-01-01

The neutron energy spectrum of the following sources were measured using a fast neutron spectrometer with the NE-213 liquid scintillator: sup 2 sup 5 sup 2 Cf, Am-Be and D(d,n) sup 3 He reaction from a 3 MeV Pelletron accelerator in Tokyo Institute of Technology. The measured proton recoil pulse height data of sup 2 sup 5 sup 2 Cf, Am-Be and D(d,n) sup 3 He were unfolded using the mathematical program to obtain the neutron energy spectrum. The sup 2 sup 5 sup 2 Cf and Am-Be neutron energy spectra were measured and the results obtained showed a good agreement with the spectra usually published in the literature. The neutron energy spectrum from D(d,n) sup 3 He was measured and the results obtained also showed a good agreement with the calculation by time of flight (TOF) methods. (author)

The Cheshire-cat-like Behavior of 2nu(sub 3) Overtone of Co2 near 2.134 micron: NIR Lab Spectra of Solid CO2 in H2O and CH3OH

Science.gov (United States)

Bernstein, Max; Sandford, Scott; Cruikshank, Dale

2005-01-01

Infrared (IR) spectra have demonstrated that solid H2O is very common in the outer Solar System, and solid carbon dioxide (CO2) has been detected on icy satellites, comets, and planetismals throughout the outer Solar System. In such environments, CO2 and H2O must sometimes be mixed at a molecular level, changing their IR absorption features. In fact, the IR spectra of CO2-H2O mixtures are not equivalent to a linear combination of the spectra of the pure materials. Laboratory IR spectra of pure CO2 and H2O have been published but a lack of near-IR spectra of CO2-H2O mixtures has made the interpretation of outer Solar System spectra more difficult. We present near infrared (IR) spectra of CO2 in H2O and in CH3OH compared to that of pure solid CO2 and find significant differences. Peaks not present in either pure H2O or pure CO2 spectra become evident. First, the CO2 (2nu(sub 3)) overtone near 2.134 micron (4685/ cm) that is not seen in pure solid CO2 is prominent in the spectrum of a CO2/H2O = 25 mixture. Second, a 2.74 micron (3650/ cm) dangling OH feature of water (and a potentially related peak at 1.89 micron) appear in the spectra of CO2-H2O ice mixtures, but may not be specific to the presence of CO2. Other CO2 peaks display shifts in position and increased width because of intermolecular interactions with water. Changes in CO2 peak positions and profiles on warming of a CO2/H2O = 5 mixture are consistent with 'segregation' of the ice into nearly pure separate components. Absolute strengths for absorptions of CO2 in solid H2O are estimated. Similar results are observed for CO2 in solid CH3OH. Since the CO2 ( 2nu(sub 3)) overtone near 2.134 micron (4685/ cm) is not present in pure CO2 but prominent in mixtures it may be a good observational indicator of whether solid CO2 is a pure material or intimately mixed with other molecules. Significant changes in the near IR spectrum of solid CO2 in the presence of H2O and CH3OH means that the abundance of solid CO2 in the

Identification of Serine Conformers by Matrix-Isolation IR Spectroscopy Aided by Near-Infrared Laser Induced Conformational Change, 2D Correlation Analysis, and Quantum Mechanical Anharmonic Computations

Science.gov (United States)

Najbauer, Eszter E.; Bazsó, Gábor; Apóstolo, Rui; Fausto, Rui; Biczysko, Malgorzata; Barone, Vincenzo; Tarczay, György

2018-01-01

The conformers of α-serine were investigated by matrix-isolation IR spectroscopy combined with NIR laser irradiation. This method, aided by 2D correlation analysis, enabled unambiguously grouping the spectral lines to individual conformers. On the basis of comparison of at least nine experimentally observed vibrational transitions of each conformer with empirically scaled (SQM) and anharmonic (GVPT2) computed IR spectra, 6 conformers were identified. In addition, the presence of at least one more conformer in Ar matrix was proved, and a short-lived conformer with a half-live of (3.7±0.5)·103 s in N2 matrix was generated by NIR irradiation. The analysis of the NIR laser induced conversions revealed that the excitation of the stretching overtone of both the side-chain and the carboxylic OH groups can effectively promote conformational changes, but remarkably different paths were observed for the two kinds of excitations. PMID:26201050

Laboratory Infrared Spectra of Polycyclic Aromatic Nitrogen Heterocycles: Quinoline, and Phenanthridine in Solid Argon and H2O

Science.gov (United States)

Bernstein, M. P.; Mattioda, A. L.; Sandford, S. A.; Hudgins, D. M.

2004-01-01

Polycyclic aromatic hydrocarbons (PAHs) are common throughout the universe. Their detection and identification are based on telescopic infrared (IR) spectra compared with laboratory data. Polycyclic Aromatic Nitrogen Heterocycles (PANHs) are heterocyclic aromatics i.e., PAHs with carbon atoms replaced by a nitrogen atom. These molecules should be present in the interstellar medium, but have received relatively little attention. We present mid-IR spectra of two PANHs, quinoline (C9H7N), and phenanthridine (C13H9N) isolated in solid argon and frozen in solid H2O at 12 K, conditions yielding data directly comparable to astronomical observations. In contrast to simple PAHs, that do not interact strongly with solid H2O, the nitrogen atoms in PANHs are potentially capable of hydrogen bonding with H2O. Whereas the IR spectrum of phenanthridine in H2O is similar to that of the same compound isolated in an argon matrix, quinoline absorptions shift up to 16 cm(sup -1) (0.072 mm) between argon and H2O. Thus, astronomers will not always be able to rely on IR band positions of matrix isolated PANHs to correctly interpret the absorptions of PANHs frozen in H2O ice grains. Furthermore, our data suggest that relative band areas also vary, so determining column densities to better than a factor of 3 will require knowledge of the matrix in which the PANH is embedded and laboratory studies of relevant samples.

Matrix-isolation and solid state low temperature FT-IR study of 2,3-butanedione (diacetyl)

Science.gov (United States)

Gómez-Zavaglia, A.; Fausto, R.

2003-12-01

2,3-Butanedione (diacetyl) was studied by matrix-isolation and low temperature solid state FT-IR spectroscopy, supported by molecular orbital calculations undertaken at the DFT(B3LYP) and MP2 levels of theory with the 6-311++G(d,p) basis set. Both in the crystalline phase and in the matrices, the compound exists in the C 2h symmetry trans conformation (OC-CO dihedral angle of 180°). This form corresponds to the single conformational state predicted by the theoretical calculations for the compound in vacuum. However, in the low temperature amorphous state, obtained by fast deposition of the vapour of the compound onto a suitable cold (9 K) substrate, as well as in the liquid and gaseous phases, spectroscopic features are observed that can only be explained by assuming that conformations without an inversion centre ( C 2 symmetry) do also contribute to the spectra. These results are in agreement with the experimental evidence that diacetyl has a permanent dipole moment (ca.1 Debye) in the vapour phase at room temperature and are here explained taking into consideration the influence of the low frequency large amplitude torsional vibration around the central C-C bond on the molecular properties.

Archival Investigation of Outburst Sites and Progenitors of Extragalactic Intermediate-Luminosity Mid-IR Transients

Science.gov (United States)

Bond, Howard

2017-08-01

Our team is using Spitzer in a long-term search for extragalactic mid-infrared (MIR) variable stars and transients-the SPIRITS project (SPitzer InfraRed Intensive Transients Survey). In this first exploration of luminous astrophysical transients in the infrared, we have discovered a puzzling new class. We call them SPRITEs: eSPecially Red Intermediate-luminosity Transient Events. They have maximum MIR luminosities between supernovae and classical novae, but are not detected in the optical to deep limits. To date, we have discovered more than 50 SPRITEs in galaxies out to 17 Mpc. In this Archival Research proposal, we request support in order to investigate the pre-eruption sites in HST images of some 3 dozen SPRITEs discovered to date, and an additional 2 dozen that we are likely to find until the end of Spitzer observing in late 2018. Our aims are (1) characterize the pre-outburst environments at HST resolution in the visible and near-IR, to understand the stellar populations, stellar ages and masses, and interstellar medium at the outburst sites; (2) search for progenitors; (3) help prepare the way for a better understanding of the nature of extragalactic IR transients that will be investigated by JWST.

An FT-Raman, FT-IR, and Quantum Chemical Investigation of Stanozolol and Oxandrolone

Directory of Open Access Journals (Sweden)

Tibebe Lemma

2017-12-01

Full Text Available We have studied the Fourier Transform Infrared (FT-IR and the Fourier transform Raman (FT-Raman spectra of stanozolol and oxandrolone, and we have performed quantum chemical calculations based on the density functional theory (DFT with a B3LYP/6-31G (d, p level of theory. The FT-IR and FT-Raman spectra were collected in a solid phase. The consistency between the calculated and experimental FT-IR and FT-Raman data indicates that the B3LYP/6-31G (d, p can generate reliable geometry and related properties of the title compounds. Selected experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumbers by their total energy distribution. The good agreement between the experimental and theoretical spectra allowed positive assignment of the observed vibrational absorption bands. Finally, the calculation results were applied to simulate the Raman and IR spectra of the title compounds, which show agreement with the observed spectra.

Relationship between HOMA-IR and serum vitamin D in Chinese children and adolescents.

Science.gov (United States)

Wang, Lingli; Wang, Huiyan; Wen, Huaikai; Tao, Hongqun; Zhao, Xiaowei

2016-07-01

The objective of this study was to examine the cross-sectional relationship between homeostasis model assessment for insulin resistance (HOMA-IR) and serum 25-hydroxyvitamin D (25-OHD) level in Chinese children and adolescents. Anthropometric indices, lipid metabolic profile, and serum levels of glucose, insulin and 25-OHD were determined among 278 healthy prepubertal and pubertal, normal and overweight/obese children and adolescents aged 8-18 years between March 2014 and February 2015. HOMA-IR was significantly different across vitamin D statuses (pHOMA-IR negatively correlated with serum 25-OHD level for all subjects (R2=0.148, pHOMA-IR and BMI and serum 25-OHD level (R2=0.654, pHOMA-IR. Our findings supported that lower vitamin D status is strongly associated with worse HOMA-IR.

Reactions of laser-ablated Co, Rh, and Ir with CO: Infrared spectra and density functional calculations of the metal carbonyl molecules, cations and anions in solid neon

International Nuclear Information System (INIS)

Zhou, M.; Andrews, L.

1999-01-01

Laser ablation produces metal atoms, cations, and electrons for reaction with CO during condensation in excess neon at 4 K. Infrared spectra are observed for the metal carbonyls, cations, and anions, which are identified from isotopic shifts ( 13 CO, C 18 O) and splittings using mixed isotopic precursors. Density functional calculations with pseudopotentials for Rh and Ir predict the observed carbonyl stretching frequencies within 1--2%. This characterization of the simple RhCO + , RhCO, and RhCO - (and Ir) species over a 350 cm -1 range provides a scale for comparison of larger catalytically active Rh and Ir carbonyl complexes in solution and on surfaces to estimate charge on the metal center. This work provides the first spectroscopic characterization of Rh and Ir carbonyl cations and anions except for the stable tetracarbonyl anions in solution

LUMINOSITY FUNCTIONS OF SPITZER-IDENTIFIED PROTOSTARS IN NINE NEARBY MOLECULAR CLOUDS

Energy Technology Data Exchange (ETDEWEB)

Kryukova, E.; Megeath, S. T.; Allen, T. S. [Department of Physics and Astronomy, University of Toledo, Toledo, OH (United States); Gutermuth, R. A. [Department of Astronomy, University of Massachusetts, Amherst, MA (United States); Pipher, J. [Department of Physics and Astronomy, University of Rochester, Rochester, NY (United States); Allen, L. E. [National Optical Astronomy Observatories, Tucson, AZ (United States); Myers, P. C. [Harvard-Smithsonian Center for Astrophysics, Cambridge, MA (United States); Muzerolle, J. [Space Telescope Science Institute, Baltimore, MD (United States)

2012-08-15

We identify protostars in Spitzer surveys of nine star-forming (SF) molecular clouds within 1 kpc: Serpens, Perseus, Ophiuchus, Chamaeleon, Lupus, Taurus, Orion, Cep OB3, and Mon R2, which combined host over 700 protostar candidates. These clouds encompass a variety of SF environments, including both low-mass and high-mass SF regions, as well as dense clusters and regions of sparsely distributed star formation. Our diverse cloud sample allows us to compare protostar luminosity functions in these varied environments. We combine near- and mid-infrared photometry from the Two Micron All Sky Survey and Spitzer to create 1-24 {mu}m spectral energy distributions (SEDs). Using protostars from the c2d survey with well-determined bolometric luminosities, we derive a relationship between bolometric luminosity, mid-IR luminosity (integrated from 1-24 {mu}m), and SED slope. Estimations of the bolometric luminosities for protostar candidates are combined to create luminosity functions for each cloud. Contamination due to edge-on disks, reddened Class II sources, and galaxies is estimated and removed from the luminosity functions. We find that luminosity functions for high-mass SF clouds (Orion, Mon R2, and Cep OB3) peak near 1 L{sub Sun} and show a tail extending toward luminosities above 100 L{sub Sun }. The luminosity functions of the low-mass SF clouds (Serpens, Perseus, Ophiuchus, Taurus, Lupus, and Chamaeleon) do not exhibit a common peak, however the combined luminosity function of these regions peaks below 1 L{sub Sun }. Finally, we examine the luminosity functions as a function of the local surface density of young stellar objects. In the Orion molecular clouds, we find a significant difference between the luminosity functions of protostars in regions of high and low stellar density, the former of which is biased toward more luminous sources. This may be the result of primordial mass segregation, although this interpretation is not unique. We compare our luminosity

LUMINOSITY FUNCTIONS OF SPITZER-IDENTIFIED PROTOSTARS IN NINE NEARBY MOLECULAR CLOUDS

International Nuclear Information System (INIS)

Kryukova, E.; Megeath, S. T.; Allen, T. S.; Gutermuth, R. A.; Pipher, J.; Allen, L. E.; Myers, P. C.; Muzerolle, J.

2012-01-01

We identify protostars in Spitzer surveys of nine star-forming (SF) molecular clouds within 1 kpc: Serpens, Perseus, Ophiuchus, Chamaeleon, Lupus, Taurus, Orion, Cep OB3, and Mon R2, which combined host over 700 protostar candidates. These clouds encompass a variety of SF environments, including both low-mass and high-mass SF regions, as well as dense clusters and regions of sparsely distributed star formation. Our diverse cloud sample allows us to compare protostar luminosity functions in these varied environments. We combine near- and mid-infrared photometry from the Two Micron All Sky Survey and Spitzer to create 1-24 μm spectral energy distributions (SEDs). Using protostars from the c2d survey with well-determined bolometric luminosities, we derive a relationship between bolometric luminosity, mid-IR luminosity (integrated from 1-24 μm), and SED slope. Estimations of the bolometric luminosities for protostar candidates are combined to create luminosity functions for each cloud. Contamination due to edge-on disks, reddened Class II sources, and galaxies is estimated and removed from the luminosity functions. We find that luminosity functions for high-mass SF clouds (Orion, Mon R2, and Cep OB3) peak near 1 L ☉ and show a tail extending toward luminosities above 100 L ☉ . The luminosity functions of the low-mass SF clouds (Serpens, Perseus, Ophiuchus, Taurus, Lupus, and Chamaeleon) do not exhibit a common peak, however the combined luminosity function of these regions peaks below 1 L ☉ . Finally, we examine the luminosity functions as a function of the local surface density of young stellar objects. In the Orion molecular clouds, we find a significant difference between the luminosity functions of protostars in regions of high and low stellar density, the former of which is biased toward more luminous sources. This may be the result of primordial mass segregation, although this interpretation is not unique. We compare our luminosity functions to those

Primary ethynamines (HC similarly ordered CNH2, PhC similarly ordere CNH2), aminopropadienone (H2NCH=C=C=O), and imidoylketene (NH=CHCH=C=O). Preparation and identification of molecules of cosmochemical interest

International Nuclear Information System (INIS)

Wentrup, C.; Briehl, H.; Lorencak, P.; Vogelbacher, U.J.; Winter, H.W.; Maquestiau, A.; Flammang, R.

1988-01-01

Ethynamine (HC similarly ordered CNH 2 ) has been prepared from three different precursors by flash vacuum pyrolysis (FVP) and observed by low-temperature infrared spectroscopy for the first time. The collision activation mass spectra (CAMS) strongly support the assignments. The Meldrum's acid derivative also gives rise to equilibrating imidoylketene and aminopropadienone observable by both IR and CAMS. Ethynamine isomerizes in part to acetonitrile in the gas phase but polymerizes in the solid state between -70 and -50 0 C. Both ketene imine (H 2 C=C=NH) and acrylonitrile are formed on FVP of 3-hydroxypropionitrile. 2-Phenylethynamine (PhC similarly ordered CNH 2 ) is readily produced by FVP of the isoxazolone

Raman and IR-ATR spectroscopy studies of heteroepitaxial structures with a GaN:C top layer

Science.gov (United States)

Cerqueira, M. F.; Vieira, L. G.; Alves, A.; Correia, R.; Huber, M.; Andreev, A.; Bonanni, A.; Vasilevskiy, M. I.

2017-09-01

This work, motivated by the technologically important task of determination of carbon dopant location in the GaN crystal lattice, employed Raman spectroscopy, with both resonant and non-resonant excitation, and infrared (IR) spectroscopy, in the attenuated total reflection (ATR) configuration, to study lattice vibration modes in a set of carbon-doped GaN (GaN:C) epilayers grown by metalorganic vapour phase epitaxy. We analyse Raman and IR-ATR spectra from the point of view of possible effects of the carbon doping, namely: (i) local vibration mode of C atoms in the nitrogen sublattice (whose frequency we theoretically estimate as 768 cm-1 using an isotope defect model), and (ii) shift in the positions of longitudinal modes owing to the phonon-plasmon coupling. We find only indirect hints of the doping effect on the resonant Raman spectra. However, we show theoretically and confirm experimentally that the IR-ATR spectroscopy can be a much more sensitive tool for this purpose, at least for the considered structures. A weak perturbation of the dielectric function of GaN:C, caused by the substitutional carbon impurity, is shown to produce a measurable dip in the ATR reflectivity spectra at  ≈770 cm-1 for both p- and s-polarizations. Moreover, it influences a specific (guided-wave type) mode observed at  ≈737 cm-1, originating from the GaN layer, which appears in the narrow frequency window where the real parts of the two components of the dielectric tensor of the hexagonal crystal have opposite signs. This interpretation is supported by our modelling of the whole multilayer structure, using a transfer matrix formalism.

2-D and 3-D phosphotungstate-based TM-Ln heterometallic derivatives constructed from dimeric [Ln({alpha}-PW{sub 11}O{sub 39}){sub 2}]{sup 11-} fragments and copper-organic complex linkers

Energy Technology Data Exchange (ETDEWEB)

Shang, Sensen [Institute of Molecular and Crystal Engineering, College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475004 (China); Zhao, Junwei, E-mail: zhaojunwei@henu.edu.cn [Institute of Molecular and Crystal Engineering, College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475004 (China); State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002 (China); Chen, Lijuan [Institute of Molecular and Crystal Engineering, College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475004 (China); Basic Experiment Teaching Center, Henan University, Kaifeng, Henan 475004 (China); Li, Yuye; Zhang, Jingli; Li, Yanzhou [Institute of Molecular and Crystal Engineering, College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475004 (China); Niu, Jingyang, E-mail: jyniu@henu.edu.cn [Institute of Molecular and Crystal Engineering, College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475004 (China)

2012-12-15

Three organic-inorganic hybrid TM-Ln heterometallic phosphotungstates [Cu(dap){sub 2}(H{sub 2}O)][Cu(dap){sub 2}]{sub 3.5}[La({alpha}-HPW{sub 11}O{sub 39}){sub 2}]{center_dot}6H{sub 2}O (1) [Cu(dap){sub 2}(H{sub 2}O)]{sub 0.5}[Cu(dap){sub 2}]{sub 4}[Nd({alpha}-HPW{sub 11}O{sub 39}){sub 2}]{center_dot}4H{sub 2}O (2) and [Cu(dap){sub 2}(H{sub 2}O)]{sub 2}[Cu(dap){sub 2}]{sub 3.5}[Eu({alpha}-PW{sub 11}O{sub 39}){sub 2}]{center_dot}6H{sub 2}O (3) (dap=1,2-diaminopropane) have been hydrothermally synthesized and structurally characterized by elemental analyses, IR spectra, optical diffuse reflectance spectra, powder X-ray diffraction (PXRD), thermogravimetric (TG) analyses and single-crystal X-ray diffraction. Their common features are that 1-3 all consist of asymmetric sandwich-type subunits [Ln({alpha}-PW{sub 11}O{sub 39}){sub 2}]{sup 11-} and [Cu(dap){sub 2}]{sup 2+} bridges. Both 1 and 2 display the 2-D (4,4)-topological sheets whereas 3 exhibits the 3-D 5-connected (4{sup 6}{center_dot}6{sup 4}) topological framework. The magnetic properties of 2 and 3 and the luminescence performance of 3 have been measured. - Graphical Abstract: Three TM-Ln heterometallic phosphotungstates 1-3 have been synthesized and characterized by elemental analyses, IR spectra, optical diffuse reflectance spectra, X-ray diffraction, thermogravimetric analyses magnetic susceptibility and luminescent properties. Highlights: Black-Right-Pointing-Pointer Cu{sup II}-Ln{sup III} heterometallic polyoxometalates. Black-Right-Pointing-Pointer 2-D and 3-D organic-inorganic hybrid phosphotungstates. Black-Right-Pointing-Pointer 2-D and 3-D structures consisting of Cu{sup II}-Ln{sup III} heterometals.

Study of (n,2n reaction on 191,193Ir isotopes and isomeric cross section ratios

Directory of Open Access Journals (Sweden)

Vlastou R.

2017-01-01

Full Text Available The cross section of 191Ir(n,2n190Irg+m1 and 191Ir(n,2n190Irm2 reactions has been measured at 17.1 and 20.9 MeV neutron energies at the 5.5 MV tandem T11/25 Accelerator Laboratory of NCSR “Demokritos”, using the activation method. The neutron beams were produced by means of the 3H(d,n4He reaction at a flux of the order of 2 × 105 n/cm2s. The neutron flux has been deduced implementing the 27Al(n,α reaction, while the flux variation of the neutron beam was monitored by using a BF3 detector. The 193Ir(n,2n192Ir reaction cross section has also been determined, taking into account the contribution from the contaminant 191Ir(n,γ192Ir reaction. The correction method is based on the existing data in ENDF for the contaminant reaction, convoluted with the neutron spectra which have been extensively studied by means of simulations using the NeusDesc and MCNP codes. Statistical model calculations using the code EMPIRE 3.2.2 and taking into account pre-equilibrium emission, have been performed on the data measured in this work as well as on data reported in literature.

Synthetic utility of 5-amino-6-cyano-2-phenylthieno[2,3-d] oxazole

Directory of Open Access Journals (Sweden)

V. R. KANETKAR

2005-11-01

Full Text Available This paper describes the synthesis of 5-amino-6-cyano-2-phenylthieno[2,3-d]oxazole and its utilization for the preparation of a range of azo disperse dyes. These aryl azo disperse dyes were applied on polyester fabric and their fastness properties were evaluated. The dyes were characterized by NMR and IR spectroscopy. The visible absorption spectra of these dyes were recorded.

A new tridentate Schiff base Cu(II) complex: synthesis, experimental and theoretical studies on its crystal structure, FT-IR and UV-Visible spectra.

Science.gov (United States)

Saheb, Vahid; Sheikhshoaie, Iran; Setoodeh, Nasim; Rudbari, Hadi Amiri; Bruno, Giuseppe

2013-06-01

A new Cu(II) complex [Cu(L)(NCS)] has been synthesized, using 1-(N-salicylideneimino)-2-(N,N-methyl)-aminoethane as tridentate ONN donor Schiff base ligand (HL). The dark green crystals of the compound are used for single-crystal X-ray analysis and measuring Fourier Transform Infrared (FT-IR) and UV-Visible spectra. Electronic structure calculations at the B3LYP and MP2 levels of theory are performed to optimize the molecular geometry and to calculate the UV-Visible and FT-IR spectra of the compound. Vibrational assignments and analysis of the fundamental modes of the compound are performed. Time-dependent density functional theory (TD-DFT) method is used to calculate the electronic transitions of the complex. A scaling factor of 1.015 is obtained for vibrational frequencies computed at the B3LYP level using basis sets 6-311G(d,p). It is found that solvent has a profound effect on the electronic absorption spectrum. The UV-Visible spectrum of the complex recorded in DMSO and DMF solution can be correctly predicted by a model in which DMSO and DMF molecules are coordinated to the central Cu atom via their oxygen atoms. Copyright © 2013 Elsevier B.V. All rights reserved.

On centrality and rapidity dependences of transverse momentum spectra of negative pions in 12C + 12C collisions at 4.2 GeV/c per nucleon

International Nuclear Information System (INIS)

Iqbal, A.; Haseeb, M.Q.; Olimov, K.K.; Khan, Imran; Yuldashev, B.S.

2014-01-01

The dependences of the experimental transverse momentum spectra of the negative pions, produced in minimum bias 12 C + 12 C collisions at a momentum of 4.2A GeV/c, on the collision centrality and the pion rapidity range were studied. To analyze quantitatively the change in the p t spectra of π - mesons with the changes of collision centrality and pion rapidity range, the extracted p t spectra were fitted by Hagedorn, Boltzmann, simple exponential and Gaussian functions. The values of the extracted spectral temperatures T 1 and T 2 were consistently larger for the p t spectra of π - mesons coming from midrapidity range as compared to those of the negative pions generated in the target and projectile fragmentation regions. The spectral temperatures T 1 and T 2 extracted from fitting the p t spectra of π - mesons in range p t = 0.1–1.2 GeV/c practically coincided with each other in peripheral, semicentral and central 12 C + 12 C collision events, and thus did not show any collision centrality dependence. However, the values of T 1 and T 2 extracted from fitting in range p t = 0.1–0.7 GeV/c were consistently and noticeably larger in case of central collisions as compared to peripheral and semicentral 12 C + 12 C collisions. Hagedorn and Boltzmann functions provided significantly better fits of the transverse momentum spectra of the negative pions with the physically acceptable values of the extracted temperatures as compared to Gaussian and simple exponential functions. (author)

From 2D to 3D turbulence through 2D3C configurations

Science.gov (United States)

Buzzicotti, Michele; Biferale, Luca; Linkmann, Moritz

2017-11-01

We study analytically and numerically the geometry of the nonlinear interactions and the resulting energy transfer directions of 2D3C flows. Through a set of suitably designed Direct Numerical Simulations we also study the coupling between several 2D3C flows, where we explore the transition between 2D and fully 3D turbulence. In particular, we find that the coupling of three 2D3C flows on mutually orthogonal planes subject to small-scale forcing leads to a stationary 3D out-of-equilibrium dynamics at the energy containing scales where the inverse cascade is directly balanced by a forward cascade carried by a different subsets of interactions. ERC AdG Grant No 339032 NewTURB.

Complete Decomposition of Li ₂ CO ₃ in Li–O ₂ Batteries Using Ir/B ₄ C as Noncarbon-Based Oxygen Electrode

Energy Technology Data Exchange (ETDEWEB)

Song, Shidong; Xu, Wu; Zheng, Jianming; Luo, Langli; Engelhard, Mark H.; Bowden, Mark E.; Liu, Bin; Wang, Chong-Min; Zhang, Ji-Guang

2017-02-10

Incomplete decomposition of Li2CO3 during charge process is a critical barrier for rechargeable Li-O2 batteries. Here we report complete decomposition of Li2CO3 in Li-O2 batteries using ultrafine iridium-decorated boron carbide (Ir/B4C) nanocomposite as oxygen electrode. The systematic investigation on charging the Li2CO3 preloaded Ir/B4C electrode in an ether-based electrolyte demonstrates that Ir/B4C electrode can decompose Li2CO3 with an efficiency close to 100% at below 4.37 V. In contrast, the bare B4C without Ir electrocatalyst can only decompose 4.7% of preloaded Li2CO3. The reaction mechanism of Li2CO3 decomposition in the presence of Ir/B4C electrocatalyst has been further investigated. A Li-O2 battery using Ir/B4C as oxygen electrode material shows highly enhanced cycling stability than that using bare B4C oxygen electrode. These results clearly demonstrate that Ir/B4C is an effecitive oxygen electrode amterial to completely decompose Li2CO3 at relatively low charge voltages and is of significant importance in improving the cycle performanc of aprotic Li-O2 batteries.

Isolated Gramicidin Peptides Probed by IR Spectroscopy

NARCIS (Netherlands)

Rijs, A. M.; Kabelac, M.; Abo-Riziq, A.; Hobza, P.; de Vries, M. S.

2011-01-01

We report double-resonant IR/UV ion-dip spectroscopy of neutral gramicidin peptides in the gas phase. The IR spectra of gramicidin A and C, recorded in both the 1000 cm(-1) to 1800 cm(-1) and the 2700 to 3750 cm(-1) region, allow structural analysis. By studying this broad IR range, various local

Rotational Isomers, Intramolecular Hydrogen Bond, and IR Spectra of o-Vinylphenol Homologs

Science.gov (United States)

Glazunov, V. P.; Berdyshev, D. V.; Balaneva, N. N.; Radchenko, O. S.; Novikov, V. L.

2018-03-01

The ν(OH) stretching-mode bands in solution IR spectra of five o-vinylphenol (o-VPh) homologs in the slightly polar solvents CCl4 and n-hexane were studied. Several rotamers with free OH groups were found in solutions of o-VPh and its methyl-substituted derivatives in n-hexane. The proportion of rotamers in o-VPh homologs with intramolecular hydrogen bonds (IHBs) O-H...π varied from 22 to 97% in the gas and cyclohexane according to B3LYP/cc-pVTZ calculations. The theoretically estimated effective enthalpies -ΔH of their IHBs varied in the range 0.20-2.24 kcal/mol.

Crystal structure of the Al2CuIr phase

International Nuclear Information System (INIS)

Meshi, L.; Ezersky, V.; Kapush, D.; Grushko, B.

2010-01-01

A new ternary Al 2 CuIr phase was revealed in the Al-Cu-Ir system. It is formed below 1063 o C from the β-phase (CsCl-type structure) extending at elevated temperatures from AlIr. The crystal structure of the Al 2 CuIr phase was determined using a combination of precession electron diffraction and X-ray powder diffraction techniques. The phase has an orthorhombic C-centered unit cell with lattice parameters a = 8.1196(7) A, b = 5.0646(2) A and c = 5.18513(3) A; its crystal symmetry can be described by the Cmme (no. 67) space group (Pearson symbol oC16). The unit cell of the new phase contains 8 Al, 4 Cu and 4 Ir atoms and exhibits a new structure type. The reliability factors characterizing the Rietveld refinement procedure are: R p = 4.45%, R wp = 6.45%, R B = 3.69% and R f = 2.41%.

Structure, magnetism and electronic properties in 3d-5d based double perovskite (Sr1-xYx)2FeIrO6.

Science.gov (United States)

Kharkwal, Kishor Chandra; Pramanik, Ashim Kumar

2017-10-17

The 3$d$-5$d$ based double perovskites are of current interest as they provide model system to study the interplay between electronic correlation ($U$) and spin-orbit coupling (SOC). Here we report detailed structural, magnetic and transport properties of doped double perovskite material (Sr$_{1-x}$Y$_x$)$_2$FeIrO$_6$ with $x$ $\\leq$ 0.2. With substitution of Y, system retains its original crystal structure but structural parameters modify with $x$ in nonmonotonic fashion. The magnetization data for Sr$_2$FeIrO$_6$ show antiferromagnetic type magnetic transition around 45 K, however, a close inspection in data indicates a weak magnetic phase transition around 120 K. No change of structural symmetry has been observed down to low temperature, although the lattice parameters show sudden changes around the magnetic transitions. Sr$_2$FeIrO$_6$ shows an insulating behavior over the whole temperature range which yet does not change with Y substitution. Nature of charge conduction is found to follow thermally activated Mott's variable range hopping and power law behavior for parent and doped samples, respectively. Interestingly, evolution of structural, magnetic and transport behavior in (Sr$_{1-x}$Y$_x$)$_2$FeIrO$_6$ is observed to reverse with $x$ $>$ 0.1 which is believed to arise due to change in transition metal ionic state. © 2017 IOP Publishing Ltd.

Influence of temperature on water and aqueous glucose absorption spectra in the near- and mid-infrared regions at physiologically relevant temperatures

DEFF Research Database (Denmark)

Jensen, P.S.; Bak, J.; Andersson-Engels, S.

2003-01-01

transmission cell controlled within 0.02 degreesC. Pathlengths of 50 mum and 0.4 mm were used in the mid- and near-infrared spectral region, respectively. Difference spectra were used to determine the effect of temperature on the water spectra quantitatively. These spectra were obtained by subtracting the 37...... degreesC water spectrum from the spectra measured at other temperatures. The difference spectra reveal that the effect of temperature is highest in the vicinity of the strong absorption bands, with a number of isosbestic points with no temperature dependence and relatively flat plateaus in between......Near- and mid-infrared absorption spectra of pure water and aqueous 1.0 g/dL glucose solutions in the wavenumber range 8000-950 cm(-1) were measured in the temperature range 30-42 C in steps of 2 degreesC. Measurements were carried out with an FT-IR spectrometer and a variable pathlength...

[HOMA-IR in patients with chronic hepatitis C].

Science.gov (United States)

Botshorishvili, T; Vashakidze, E

2012-02-01

The aim of investigation was to study the frequency of IR in type of viral hepatitis C, correlation with the degree of hepatic lesion and liver cirrhosis. 130 patients were investigated: 20 with acute hepatitis C; 38 with chronic hepatitis C; 72 with cirrhosis: among them 10 with Stage A, 14 with Stage B and 48 with Stage C. Also we used 30 healthy people as the controls. The study demonstrates significant changes of insulin, glucose, HOMA-IR type of viral hepatitis C, correlation with the degree of hepatic lesion and liver cirrhosis. In patients with liver cirrhosis levels of HOMA-IR is higher than in patients with chronic hepatitis C. In patients with acute hepatitis C levels of HOMA-IR was normal as in the control group. The results showed that various types of chronic viral hepatitis C and stages of cirrhosis set to increase HOMA-IR versus the controls., which were the most prominent in cases of severe hepatic lesion, which indicates that insulin resistance is a frequent companion of CHC.

A MID-INFRARED IMAGING SURVEY OF SUBMILLIMETER-SELECTED GALAXIES WITH THE SPITZER SPACE TELESCOPE

International Nuclear Information System (INIS)

Hainline, Laura J.; Blain, A. W.; Smail, Ian; Frayer, D. T.; Chapman, S. C.; Ivison, R. J.; Alexander, D. M.

2009-01-01

We present Spitzer-IRAC and MIPS mid-IR observations of a sample of 73 radio-detected submillimeter-selected galaxies (SMGs) with spectroscopic redshifts, the largest such sample published to date. From our data, we find that IRAC colors of SMGs are much more uniform as compared with rest-frame UV and optical colors, and z>1.5 SMGs tend to be redder in their mid-IR colors than both field galaxies and lower-z SMGs. However, the IRAC colors of the SMGs overlap those of field galaxies sufficiently that color-magnitude and color-color selection criteria suggested in the literature to identify SMG counterparts produce ambiguous counterparts within an 8'' radius in 20%-35% of cases. We use a rest-frame J-H versus H-K color-color diagram and a S 24 /S 8.0 versus S 8.0 /S 4.5 color-color diagram to determine that 13%-19% of our sample are likely to contain active galactic nuclei which dominate their mid-IR emission. We observe in the rest-frame JHK colors of our sample that the rest-frame near-IR emission of SMGs does not resemble that of the compact nuclear starburst observed in local ultraluminous IR galaxies and is consistent with more widely distributed star formation. We take advantage of the fact that many high-z galaxy populations selected at different wavelengths are detected by Spitzer to carry out a brief comparison of mid-IR properties of SMGs to UV-selected high-z galaxies, 24 μm-selected galaxies, and high-z radio galaxies, and find that SMGs have mid-IR fluxes and colors which are consistent with being more massive and more reddened than UV-selected galaxies, while the IRAC colors of SMGs are most similar to powerful high-z radio galaxies.

The first 3D malonate bridged copper [Cu(O{sub 2}C-CH{sub 2}-CO{sub 2}H){sub 2}{center_dot}2H{sub 2}O]: Structure, properties and electronic structure

Energy Technology Data Exchange (ETDEWEB)

Seguatni, A., E-mail: seguatni@gmail.com [LBPC-INSERM U 698, Institut Galilee, Universite Paris XIII, 99, avenue J. B. Clement 93430, Villetaneuse (France); Fakhfakh, M. [Unite de recherche UR 12-30, Synthese et Structure de Materiaux Inorganiques, Faculte des Sciences de Bizerte, 7021 Zarzouna (Tunisia); Departement de Chimie, Universite du Quebec a Montreal, C.P. 8888, Succ. Centre-ville, Montreal, Que., H3C 3P8 (Canada); Smiri, L.S. [Unite de recherche UR 12-30, Synthese et Structure de Materiaux Inorganiques, Faculte des Sciences de Bizerte, 7021 Zarzouna (Tunisia); Gressier, P.; Boucher, F. [Institut des Materiaux Jean Rouxel, Universite de Nantes, CNRS, 2 rue de la Houssiniere, BP 32229, 44322 Nantes Cedex 3 (France); Jouini, N. [Departement de Chimie, Universite du Quebec a Montreal, C.P. 8888, Succ. Centre-ville, Montreal, Que., H3C 3P8 (Canada)

2012-03-15

A new inorganic-organic compound [Cu(O{sub 2}C-CH{sub 2}-CO{sub 2}H){sub 2}{center_dot}2H{sub 2}O] ([Cumal]) was hydrothermally synthesized and characterized by IR spectroscopy, thermal analysis and single crystal X-ray diffraction. [Cumal] is the first three-dimensional compound existing in the system Cu(II)-malonic acid-H{sub 2}O. Its framework is built up through carboxyl bridged copper where CuO{sub 6} octahedra are elongated with an almost D{sub 4h} symmetry (4+2) due to the Jahn-Teller effect. The magnetic properties were studied by measuring its magnetic susceptibility in the temperature range of 2-300 K indicating the existence of weak ferromagnetic interactions. The electronic structure of [Cumal] was calculated within the density functional theory (DFT) framework. Structural features are well reproduced using DFT structural optimizations and the optical spectra, calculated within the dielectric formalism, explain very well the light blue colour of the compound. It is shown that a GGA+U approach with a U{sub eff} value of about 6 eV is necessary for a better correlation with the experiment. - Graphical abstract: [Cu(O{sub 2}C-CH{sub 2}-CO{sub 2}H){sub 2}{center_dot}2H{sub 2}O]: the first 3D hybrid organic-inorganic compound built up carboxyl groups. The network presents a diamond-like structure achieved via carboxyl. Highlights: Black-Right-Pointing-Pointer A new organic-inorganic material with an unprecedented topology is synthesized. Black-Right-Pointing-Pointer Crystallographic structure is determined using single crystal X-ray diffraction. Black-Right-Pointing-Pointer Electronic structure is obtained from DFT, GGA+U calculation. Black-Right-Pointing-Pointer Framework can be described as formed from CuC{sub 4} tetrahedron sharing four corners. Black-Right-Pointing-Pointer This structure can be classified as an extended diamond structure.

A novel IrNi@PdIr/C core-shell electrocatalyst with enhanced activity and durability for the hydrogen oxidation reaction in alkaline anion exchange membrane fuel cells.

Science.gov (United States)

Qin, Bowen; Yu, Hongmei; Jia, Jia; Jun, Chi; Gao, Xueqiang; Yao, Dewei; Sun, Xinye; Song, Wei; Yi, Baolian; Shao, Zhigang

2018-03-08

Herein, a novel non-platinum core-shell catalyst, namely, IrNi@PdIr/C was prepared via a galvanic replacement reaction; it exhibits enhanced hydrogen oxidation activity and excellent stability under alkaline conditions. Electrochemical experiments demonstrated that the mass and specific activities at 50 mV of IrNi@PdIr/C are 2.1 and 2.2 times that of commercial Pt/C in 0.1 M KOH at 298 K, respectively. Moreover, accelerated degradation tests have shown that the electrochemically active surface area (ECSA) of IrNi@PdIr/C reduces by only 5.1%, which is almost 4 times less than that of commercial Pt/C and the mass activity at 50 mV of IrNi@PdIr/C after 2000 potential cycles is still 1.8 times higher than that of aged Pt/C. XRD and XPS analysis suggest that the enhanced HOR activity is attributed to the weakening of the hydrogen binding to the PdIr overlayers induced by the IrNi core. The better stability to potential cycling can be associated with the PdIr shell, which inhibits oxide formation. These results suggest that IrNi@PdIr/C is a promising non-platinum anode catalyst for alkaline anion exchange membrane fuel cells.

VLT/SINFONI Observations of Spitzer /MIPSGAL 24 μ m Circumstellar Shells: Revealing the Natures of Their Central Sources

Energy Technology Data Exchange (ETDEWEB)

Silva, K. M. [Physics and Astronomy Department, University of Hawaii Hilo, 200 W Kawili Street, Hilo, HI 96720 (United States); Flagey, N. [Canada–France–Hawaii Telescope Corporation, 65-1238 Mamalahoa Highway, Kamuela, HI 96743 (United States); Noriega-Crespo, A. [Space Telescope Science Institue, 3700 San Martin Drive, Baltimore, MD 21218 (United States); Carey, S. [Infrared Processing Analysis Center, California Institute of Technology, Pasadena, CA 91125 (United States); Ingallinera, A., E-mail: silvakm@hawaii.edu [INAF-Osservatorio Astrofisico di Catania, Via Santa Sofia 78, I-95123 Catania (Italy)

2017-03-01

We present Very Large Telescope/Spectrograph for INtegral Field Observations in the Near Infrared H - and K -band spectra of potential central stars within the inner 8″-by-8″ regions of 55 MIPSGAL “bubbles” (MBs), sub-arcminute circumstellar shells discovered in the mid-IR survey of the Galactic plane with Spitzer /MIPS. At magnitudes brighter than 15, we detect a total of 230 stars in the K band and 179 stars in the H band. We spectrally identify 145 stars in all but three MBs, with average magnitudes of 13.8 and 12.7 respectively, using spectral libraries and previous studies of near-IR stellar spectra. We also use tabulated intrinsic stellar magnitudes and colors to derive distances and extinction values, and to better constrain the classifications of the stars. We reliably identify the central sources for 21 of the 55 MBs, which we classify as follows: one Wolf–Rayet, three luminous blue variable candidates, four early-type (O to F), and 15 late-type (G to M) stars. The 21 central sources are, on average, one magnitude fainter than these in the most recent study of MBs, and we notice a significant drop in the fraction of massive star candidates. For the 34 remaining MBs in our sample, we are unable to identify the central sources due to confusion, low spectroscopic signal-to-noise ratio, and/or lack of detections in the images near the centers of the bubbles. We discuss how our findings compare with previous studies and support the trend, for the most part, between the shells’ morphologies in the mid-IR and central sources spectral types.

Raman and Mid-IR Spectral Analysis of the Atacamite-Structure Hydroxyl/Deuteroxyl Nickel Chlorides Ni2(OH/D)3Cl

Institute of Scientific and Technical Information of China (English)

LIU Xiao-Dong; Hagihala Masato; ZHENG Xu-Guang; MENG Dong-Doug; GUO Qi-Xin

2011-01-01

@@ Vibrational spectra(Raman 4000-95cm-1 and mid-IR 4000-400cm-1) of the atacamite-structure Ni2(OH)3Cl,including a rarely reported kind of asymmetric trimetric hydrogen bond, as a member of the geometrically frustrated material series and its deuteride Ni2(OD)3Cl are, to the best of our knowledge, reported for the first time and analyzed at room temperature.Through a comparative study of four spectra according to their crystal structural parameters, we assign OH stretching modes v(OH) in a functional group region(3700-3400 cm-1) and their deformation modes δ(NiOH/D) in the correlation peak region(900-600 cm-1)with the corresponding mode frequency ratios ωv(OD)/ωv(OH)≈73% and ωδ(NiOD)/ωδ(NiOH)≈75%, and further self-consistently suggest NiO and Ni-Cl related modes in the fingerprint region(500-200cm-1 and 200-Ocm-1, respectively) by use of the unified six-ligand NiO5Cl and NiO4Cl2 frames.This report may contribute to the spectral analysis of other hydroxyl transition-metal halides and to the understanding of the fundamental physics of their exotic magnetic geometrical frustration property from the spectral changes around the corresponding low transition temperatures.

SPIRITS 15c and SPIRITS 14buu: Two Obscured Supernovae in the Nearby Star-forming Galaxy IC 2163

Energy Technology Data Exchange (ETDEWEB)

Jencson, Jacob E.; Kasliwal, Mansi M.; Cao, Yi [Cahill Center for Astronomy and Astrophysics, California Institute of Technology, Pasadena, CA 91125 (United States); Johansson, Joel [Benoziyo Center for Astrophysics, Weizmann Institute of Science, 76100 Rehovot (Israel); Contreras, Carlos; Castellón, Sergio; Morrell, Nidia; Phillips, Mark [Las Campanas Observatory, Carnegie Observatories, Casilla 601, La Serena (Chile); Bond, Howard E.; Monson, Andrew J. [Dept. of Astronomy and Astrophysics, Pennsylvania State University, University Park, PA 16802 (United States); Masci, Frank J.; Helou, George [Infrared Processing and Analysis Center, California Institute of Technology, Pasadena, CA 91125 (United States); Cody, Ann Marie [NASA Ames Research Center, Moffett Field, CA 94035 (United States); Andrews, Jennifer E. [Steward Observatory, University of Arizona, 933 North Cherry Avenue, Tucson, AZ 85721 (United States); Bally, John; Green, Wayne [Center for Astrophysics and Space Astronomy, University of Colorado, 389 UCB, Boulder, CO 80309 (United States); Fox, Ori D. [Space Telescope Science Institute, 3700 San Martin Dr., Baltimore, MD 21218 (United States); Gburek, Timothy; Gehrz, Robert D. [Minnesota Institute for Astrophysics, School of Physics and Astronomy, 116 Church Street, S. E., University of Minnesota, Minneapolis, MN 55455 (United States); Hsiao, Eric, E-mail: jj@astro.caltech.edu [Department of Physics, Florida State University, 77 Chieftain Way, Tallahassee, FL, 32306 (United States); and others

2017-03-10

SPitzer InfraRed Intensive Transients Survey—SPIRITS—is an ongoing survey of nearby galaxies searching for infrared (IR) transients with Spitzer /IRAC. We present the discovery and follow-up observations of one of our most luminous ( M {sub [4.5]} = −17.1 ± 0.4 mag, Vega) and reddest ([3.6] − [4.5] = 3.0 ± 0.2 mag) transients, SPIRITS 15c. The transient was detected in a dusty spiral arm of IC 2163 ( D ≈ 35.5 Mpc). Pre-discovery ground-based imaging revealed an associated, shorter-duration transient in the optical and near-IR (NIR). NIR spectroscopy showed a broad (≈8400 km s{sup −1}), double-peaked emission line of He i at 1.083 μ m, indicating an explosive origin. The NIR spectrum of SPIRITS 15c is similar to that of the Type IIb SN 2011dh at a phase of ≈200 days. Assuming an A {sub V} = 2.2 mag of extinction in SPIRITS 15c provides a good match between their optical light curves. The NIR light curves, however, show some minor discrepancies when compared with SN 2011dh, and the extreme [3.6]–[4.5] color has not been previously observed for any SN IIb. Another luminous ( M {sub 4.5} = −16.1 ± 0.4 mag) event, SPIRITS 14buu, was serendipitously discovered in the same galaxy. The source displays an optical plateau lasting ≳80 days, and we suggest a scenario similar to the low-luminosity Type IIP SN 2005cs obscured by A{sub V} ≈ 1.5 mag. Other classes of IR-luminous transients can likely be ruled out in both cases. If both events are indeed SNe, this may suggest that ≳18% of nearby core-collapse SNe are missed by currently operating optical surveys.

SPIRITS 15c and SPIRITS 14buu: Two Obscured Supernovae in the Nearby Star-forming Galaxy IC 2163

International Nuclear Information System (INIS)

Jencson, Jacob E.; Kasliwal, Mansi M.; Cao, Yi; Johansson, Joel; Contreras, Carlos; Castellón, Sergio; Morrell, Nidia; Phillips, Mark; Bond, Howard E.; Monson, Andrew J.; Masci, Frank J.; Helou, George; Cody, Ann Marie; Andrews, Jennifer E.; Bally, John; Green, Wayne; Fox, Ori D.; Gburek, Timothy; Gehrz, Robert D.; Hsiao, Eric

2017-01-01

SPitzer InfraRed Intensive Transients Survey—SPIRITS—is an ongoing survey of nearby galaxies searching for infrared (IR) transients with Spitzer /IRAC. We present the discovery and follow-up observations of one of our most luminous ( M [4.5] = −17.1 ± 0.4 mag, Vega) and reddest ([3.6] − [4.5] = 3.0 ± 0.2 mag) transients, SPIRITS 15c. The transient was detected in a dusty spiral arm of IC 2163 ( D ≈ 35.5 Mpc). Pre-discovery ground-based imaging revealed an associated, shorter-duration transient in the optical and near-IR (NIR). NIR spectroscopy showed a broad (≈8400 km s −1 ), double-peaked emission line of He i at 1.083 μ m, indicating an explosive origin. The NIR spectrum of SPIRITS 15c is similar to that of the Type IIb SN 2011dh at a phase of ≈200 days. Assuming an A V = 2.2 mag of extinction in SPIRITS 15c provides a good match between their optical light curves. The NIR light curves, however, show some minor discrepancies when compared with SN 2011dh, and the extreme [3.6]–[4.5] color has not been previously observed for any SN IIb. Another luminous ( M 4.5 = −16.1 ± 0.4 mag) event, SPIRITS 14buu, was serendipitously discovered in the same galaxy. The source displays an optical plateau lasting ≳80 days, and we suggest a scenario similar to the low-luminosity Type IIP SN 2005cs obscured by A V ≈ 1.5 mag. Other classes of IR-luminous transients can likely be ruled out in both cases. If both events are indeed SNe, this may suggest that ≳18% of nearby core-collapse SNe are missed by currently operating optical surveys.

Quantitative gas analysis with FT-IR

DEFF Research Database (Denmark)

Bak, J.; Larsen, A.

1995-01-01

Calibration spectra of CO in the 2.38-5100 ppm concentration range (22 spectra) have been measured with a spectral resolution of 4 cm(-1), in the mid-IR (2186-2001 cm(-1)) region, with a Fourier transform infrared (FT-IR) instrument. The multivariate calibration method partial least-squares (PLS1...

Cyanide bridged hetero-metallic polymeric complexes: Syntheses, vibrational spectra, thermal analyses and crystal structures of complexes [M(1,2-dmi)2Ni(μ-CN)4]n (M = Zn(II) and Cd(II))

Science.gov (United States)

Kürkçüoğlu, Güneş Süheyla; Sayın, Elvan; Şahin, Onur

2015-12-01

Two cyanide bridged hetero-metallic complexes of general formula, [M(1,2-dmi)2Ni(μ-CN)4]n (1,2-dmi = 1,2-dimethylimidazole and M = Zn(II) or Cd(II)) have been synthesized and characterized by vibrational (FT-IR and Raman) spectroscopy, single crystal X-ray diffraction, thermal analyses and elemental analyses. The crystallographic analyses reveal that the complexes, [Zn(1,2-dmi)2Ni(μ-CN)4] (1) and [Cd(1,2-dmi)2Ni(μ-CN)4] (2), have polymeric 2D networks. In the complexes, four cyanide groups of [Ni(CN)4]2- coordinated to the adjacent M(II) ions and distorted octahedral geometries of complexes are completed by two nitrogen atoms of trans 1,2-dmi ligands. The structures of 1 and 2 are similar and linked via intermolecular hydrogen bonding, C-H⋯Ni interactions to give rise to 3D networks. Vibration assignments are given for all the observed bands and the spectral features also supported to the crystal structures of heteronuclear complexes. The FT-IR and Raman spectra of the complexes are very much consistent with the structural data presented.

Magnetic and superconducting properties of Ir-doped EuFe2As2

International Nuclear Information System (INIS)

B Paramanik, U; Hossain, Z; L Paulose, P; Ramakrishnan, S; K Nigam, A; Geibel, C

2014-01-01

The magnetic and superconducting properties of 14% Ir-doped EuFe 2 As 2 are studied by means of dc and ac magnetic susceptibilities, electrical resistivity, specific heat and 151 Eu and 57 Fe Mössbauer spectroscopy (MS) measurements. Doping of Ir in EuFe 2 As 2 suppresses the Fe spin density wave transition and in turn gives rise to high temperature superconductivity below 22.5 K with a reentrant feature at lower temperature. Magnetization and 151 Eu Mössbauer data indicate that the Eu 2+ spins order magnetically below 18 K. 57 Fe MS studies show a line broadening in the absorption spectra below 18 K due to transferred hyperfine field from the magnetically ordered Eu sublattices. A pronounced λ-shape peak in the specific heat supports a second-order phase transition of Eu 2+ magnetic ordering with a strong ferromagnetic component, as confirmed by the magnetic field dependences of the transition. For a single crystal, the in-plane resistivity (ρ ab ) and out-of-plane susceptibility (χ c ) show superconducting transitions with zero resistance and diamagnetism, respectively. But the in-plane susceptibility (χ ab ) does not show any diamagnetic shielding against external fields. The observed non-zero resistance in the temperature range 10–17.5 K, below the superconducting transition temperature, suggests the possible existence of a spontaneous vortex state in this superconductor. (papers)

Hyperfine interactions and electric dipole moments in the [16.0]1.5(v = 6), [16.0]3.5(v = 7), and X2Δ(5/2) states of iridium monosilicide, IrSi.

Science.gov (United States)

Le, Anh; Steimle, Timothy C; Morse, Michael D; Garcia, Maria A; Cheng, Lan; Stanton, John F

2013-12-19

The (6,0)[16.0]1.5-X(2)Δ(5/2) and (7,0)[16.0]3.5-X(2)Δ(5/2) bands of IrSi have been recorded using high-resolution laser-induced fluorescence spectroscopy. The field-free spectra of the (191)IrSi and (193)IrSi isotopologues were modeled to generate a set of fine, magnetic hyperfine, and nuclear quadrupole hyperfine parameters for the X(2)Δ(5/2)(v = 0), [16.0]1.5(v = 6), and [16.0]3.5 (v = 7) states. The observed optical Stark shifts for the (193)IrSi and (191)IrSi isotopologues were analyzed to produce the permanent electric dipole moments, μ(el), of -0.414(6) D and 0.782(6) D for the X(2)Δ(5/2) and [16.0]1.5 (v = 6) states, respectively. Properties of the X(2)Δ(5/2) state computed using relativistic coupled-cluster methods clearly indicate that electron correlation plays an essential role. Specifically, inclusion of correlation changes the sign of the dipole moment and is essential for achieving good accuracy for the nuclear quadrupole coupling parameter eQq0.

THE SPECTRAL ENERGY DISTRIBUTIONS AND INFRARED LUMINOSITIES OF z ≈ 2 DUST-OBSCURED GALAXIES FROM Herschel AND Spitzer

International Nuclear Information System (INIS)

Melbourne, J.; Soifer, B. T.; Desai, Vandana; Armus, Lee; Pope, Alexandra; Alberts, Stacey; Dey, Arjun; Jannuzi, B. T.; Bussmann, R. S.

2012-01-01

Dust-obscured galaxies (DOGs) are a subset of high-redshift (z ≈ 2) optically-faint ultra-luminous infrared galaxies (ULIRGs, e.g., L IR > 10 12 L ☉ ). We present new far-infrared photometry, at 250, 350, and 500 μm (observed-frame), from the Herschel Space Telescope for a large sample of 113 DOGs with spectroscopically measured redshifts. Approximately 60% of the sample are detected in the far-IR. The Herschel photometry allows the first robust determinations of the total infrared luminosities of a large sample of DOGs, confirming their high IR luminosities, which range from 10 11.6 L ☉ IR (8-1000 μm) 13.6 L ☉ . 90% of the Herschel-detected DOGs in this sample are ULIRGs and 30% have L IR > 10 13 L ☉ . The rest-frame near-IR (1-3 μm) spectral energy distributions (SEDs) of the Herschel-detected DOGs are predictors of their SEDs at longer wavelengths. DOGs with 'power-law' SEDs in the rest-frame near-IR show observed-frame 250/24 μm flux density ratios similar to the QSO-like local ULIRG, Mrk 231. DOGs with a stellar 'bump' in their rest-frame near-IR show observed-frame 250/24 μm flux density ratios similar to local star-bursting ULIRGs like NGC 6240. None show 250/24 μm flux density ratios similar to extreme local ULIRG, Arp 220; though three show 350/24 μm flux density ratios similar to Arp 220. For the Herschel-detected DOGs, accurate estimates (within ∼25%) of total IR luminosity can be predicted from their rest-frame mid-IR data alone (e.g., from Spitzer observed-frame 24 μm luminosities). Herschel-detected DOGs tend to have a high ratio of infrared luminosity to rest-frame 8 μm luminosity (the IR8 = L IR (8-1000 μm)/νL ν (8 μm) parameter of Elbaz et al.). Instead of lying on the z = 1-2 'infrared main sequence' of star-forming galaxies (like typical LIRGs and ULIRGs at those epochs) the DOGs, especially large fractions of the bump sources, tend to lie in the starburst sequence. While, Herschel-detected DOGs are similar to scaled up

Structure, magnetism and electronic properties in 3d-5d based double perovskite ({Sr_{1-x}} Y x )2FeIrO6

Science.gov (United States)

Kharkwal, K. C.; Pramanik, A. K.

2017-12-01

The 3d-5d based double perovskites are of current interest as they provide model systems to study the interplay between electronic correlation (U) and spin-orbit coupling (SOC). Here, we report detailed structural, magnetic and transport properties of doped double perovskite material (Sr1-x Y x )2FeIrO6 with x ≤slant 0.2 . With substitution of Y, the system retains its original crystal structure but structural parameters change with x in nonmonotonic fashion. The magnetization data for Sr2FeIrO6 show antiferromagnetic type magnetic transition around 45 K however, a close inspection of the data indicates a weak magnetic phase transition around 120 K. No change of structural symmetry has been observed down to low temperature, although the lattice parameters show sudden changes around the magnetic transitions. Sr2FeIrO6 shows an insulating behavior over the whole temperature range, which nevertheless does not change with Y substitution. The nature of charge conduction is found to follow thermally activated Mott’s variable range hopping and power law behavior for parent and doped samples, respectively. Interestingly, evolution of structural, magnetic and transport behavior in (Sr1-x Y x )2FeIrO6 is observed to reverse with x > 0.1 , which is believed to arise due to a change in the transition metal ionic state.

Infrared spectra and tunneling dynamics of the N2-D2O and OC-D2O complexes in the v2 bend region of D2O.

Science.gov (United States)

Zhu, Yu; Zheng, Rui; Li, Song; Yang, Yu; Duan, Chuanxi

2013-12-07

The rovibrational spectra of the N2-D2O and OC-D2O complexes in the v2 bend region of D2O have been measured in a supersonic slit jet expansion using a rapid-scan tunable diode laser spectrometer. Both a-type and b-type transitions were observed for these two complexes. All transitions are doubled, due to the heavy water tunneling within the complexes. Assuming the tunneling splittings are the same in K(a) = 0 and K(a) = 1, the band origins, all three rotational and several distortion constants of each tunneling state were determined for N2-D2O in the ground and excited vibrational states, and for OC-D2O in the excited vibrational state, respectively. The averaged band origin of OC-D2O is blueshifted by 2.241 cm(-1) from that of the v2 band of the D2O monomer, compared with 1.247 cm(-1) for N2-D2O. The tunneling splitting of N2-D2O in the ground state is 0.16359(28) cm(-1), which is about five times that of OC-D2O. The tunneling splittings decrease by about 26% for N2-D2O and 23% for OC-D2O, respectively, upon excitation of the D2O bending vibration, indicating an increase of the tunneling barrier in the excited vibrational state. The tunneling splittings are found to have a strong dependence on intramolecular vibrational excitation as well as a weak dependence on quantum number K(a).

Effect of second-sphere cation nature on the character of IR spectra of molybdeum(4, 5) cyanide complexes

International Nuclear Information System (INIS)

Zubritskaya, D.I.; Semenishin, D.I.; Vretsena, N.B.; Chernyak, B.I.

1989-01-01

The effect of nature of second-sphere cations on IR spectra of molybdeum (4, 5) cyanide complexes is studied. It is found that the increase in the first ionization potential (radius decrease) brings about the increase in the frequency of valent variations ν (CN). This proves the possibility of formation of bridge bonds Mo-CN-M in the compounds (M-alkali, alkaline earth or rare earth metal, Cs, Y). The conclusion is made on a considerable effect of the nature of second-sphere cations and oxidation degree of complexing agent atoms on the nature of IR spectra of octacyanomolybdates (4, 5)

Z{sub c}(3900)/Z{sub c}(3885) as a virtual state from πJ/ψ - anti D*D interaction

Energy Technology Data Exchange (ETDEWEB)

He, Jun [Nanjing Normal University, Department of Physics and Institute of Theoretical Physics, Nanjing (China); Chen, Dian-Yong [Southeast University, School of Physics, Nanjing (China)

2018-02-15

In this work, we study the πJ/ψ and anti D*D invariant mass spectra of the Y(4260) decay to find out the origin of the Z{sub c}(3900) and Z{sub c}(3885) structures. The πJ/ψ - anti D*D interaction is studied in a coupled-channel quasipotential Bethe-Saltpeter equation approach, and embedded to the Y(4260) decay process to reproduce both π{sup -}J/ψ and D{sup *-}D{sup 0} invariant mass spectra observed at BESIII simultaneously. It is found out that a virtual state at energy about 3870 MeV is produced from the interaction when both invariant mass spectra are comparable with the experiment. The results support that both Z{sub c}(3900) and Z{sub c}(3885) have the same origin, that is, a virtual state from πJ/ψ - anti D*D interaction, in which the anti D*D interaction is more important and the coupling between anti D*D and πJ/ψ channels plays a minor role. (orig.)

An investigation onto the molecular structure of 5-chloro-3-(2-(4-ethylpiperazine-1-il)-2-oxoethyl)benzo[d]thiazole-2(3H)-on drug molecule before and after atmospheric pressure plasma treatment

Science.gov (United States)

Tanışlı, Murat; Taşal, Erol; Şahin, Neslihan; Dikmen, Gökhan

2018-05-01

The spectra of molecular structure for the 5-chloro-3-(2-(4-ethylpiperazine-1-il)-2-oxoethyl)benzo[d]thiazole-2(3H)-on drug molecule (abbreviated as 5KEB) before and after the atmospheric pressure plasma treatments (APPTs) of neon (Ne) and argon (Ar) were investigated. The Fourier transform infrared (FT-IR), ultraviolet visible (UV-Vis) spectra and NMR measurements of the 5KEB drug molecule dissolved in toluene and ethanol solvents were recorded and examined for liquid phases. Then FT-IR, UV-Vis spectra and NMR measurements were analysed. It is seen that some bonds of 5KEB molecule were decomposed. There were also unobserved vibrational modes. After the Ne plasma at the atmospheric pressure applied to 5KEB drug molecule dissolved in toluene, the bonds as 9Ssbnd 8C; 9Ssbnd 8C = 10 O, 8Csbnd 7N, 7Nsbnd 8C = 10O were vanished, and then the new bonds of the 7N = 8C, 7N = 8C = 10 O, 9Ssbnd 5Csbnd 4Csbnd 7N = 8C = 10O were observed. New photoproducts may be defined as the stretching peaks, stretching vibrational modes for 5KEB drug molecule in liquid phase prepared with ethanol and toluene solvents after APPT. Also, after Ar plasma at atmospheric pressure applied here, the 9Ssbnd 8C bond of the 5KEB drug molecule dissolved in toluene was broken. The isomerization process in UV-Vis was defined by π-π* and n-π* electronic transitions. According to NMR results, protons of pyridine ring, protons of CH2 group bonded to carbonyl group and protons of CH3 group more affected than other protons from Ar and Ne APPTs and these protons were eliminated by Ar and Ne APPTs.

Experimental and DFT studies on the vibrational spectra of 1H-indene-2-boronic acid

Science.gov (United States)

Alver, Özgur; Kaya, Mehmet Fatih

2014-11-01

Stable conformers and geometrical molecular structures of 1H-indene-2-boronic acid (I-2B(OH)2) were studied experimentally and theoretically using FT-IR and FT-Raman spectroscopic methods. FT-IR and FT-Raman spectra were recorded in the region of 4000-400 cm-1, and 3700-400 cm-1, respectively. The optimized geometric structures were searched by Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional theory method with 6-31++G(d,p) basis set. Vibrational wavenumbers of I-2B(OH)2 were calculated using B3LYP density functional methods including 6-31++G(d,p) basis set. Experimental and theoretical results show that density functional B3LYP method gives satisfactory results for predicting vibrational wavenumbers except OH stretching modes which is probably due to increasing unharmonicity in the high wave number region and possible intra and inter molecular interaction at OH edges. To support the assigned vibrational wavenumbers, the potential energy distribution (PED) values were also calculated using VEDA 4 (Vibrational Energy Distribution Analysis) program.

The NASA Spitzer Space Telescope.

Science.gov (United States)

Gehrz, R D; Roellig, T L; Werner, M W; Fazio, G G; Houck, J R; Low, F J; Rieke, G H; Soifer, B T; Levine, D A; Romana, E A

2007-01-01

The National Aeronautics and Space Administration's Spitzer Space Telescope (formerly the Space Infrared Telescope Facility) is the fourth and final facility in the Great Observatories Program, joining Hubble Space Telescope (1990), the Compton Gamma-Ray Observatory (1991-2000), and the Chandra X-Ray Observatory (1999). Spitzer, with a sensitivity that is almost three orders of magnitude greater than that of any previous ground-based and space-based infrared observatory, is expected to revolutionize our understanding of the creation of the universe, the formation and evolution of primitive galaxies, the origin of stars and planets, and the chemical evolution of the universe. This review presents a brief overview of the scientific objectives and history of infrared astronomy. We discuss Spitzer's expected role in infrared astronomy for the new millennium. We describe pertinent details of the design, construction, launch, in-orbit checkout, and operations of the observatory and summarize some science highlights from the first two and a half years of Spitzer operations. More information about Spitzer can be found at http://spitzer.caltech.edu/.

Polarized IR spectra of resonance assisted hydrogen bond (RAHB) in 2-hydroxyazobenzenes

International Nuclear Information System (INIS)

Rospenk, Maria; Majewska, Paulina; Czarnik-Matusewicz, Boguslawa; Sobczyk, Lucjan

2006-01-01

The polarized IR spectra in the region 4000-400 cm -1 over the temperature range 298-370 K of liquid crystalline (LC) 4-chloro-2'-hydroxy-4'-pentyloxyazobenzene (CHPAB) containing strong O-H...N RAHBs were studied. It has been established that molecules of this compound undergoes a spontaneous ordering in thin layers (10-20 μm) between the KRS-5 plates. The order degree expressed by the S parameter exceeds 0.6 for the Smectic A and crystalline phases. The best indicator of orientation is the mode at 1084 cm -1 as its transition dipole moment is oriented parallel to the long axis of the molecule. A good marker is also the γ(OH) band with the transition dipole moment nearly perpendicular to the long axis. The intramolecular O-H...N hydrogen bonding shows features characteristic of RAHB. The transition dipole moment of the ν(OH) vibrations forms with the long axis of the molecule the angle equal to 43 ± 3 deg. (the OH bond is oriented to this axis at the angle of 9 deg.) that convincingly speaks in favour of a coupling between the proton and π-electron motions. Similar behaviour is manifested by a broad absorption in the finger print region that can be interpreted in terms of the modification of the potential energy shape due to the plane-to-plane intermolecular interaction and appearance of the second minimum. A marked ordering of molecules in the isotropic phase is also observed evidencing some alignment of molecules extended far beyond the monomolecular layers on the surfaces of the KRS-5 windows

2D 1H -13C Heteronuclear Shift Correlation Of 2a - Hydroxy Aiantolactone From Pulicaria Undulata C.A. Mey

Directory of Open Access Journals (Sweden)

A. Rustaiyan

1992-07-01

Full Text Available We have reported recently the isolation and characterization of several sesquiterpene lactones from Pulicaria undulata (1."nThe lactones were isolated from an Et20 - Petrol (1:3 fraction by different chromatographic techniques including HPLC (RP 8, MeOH - H2O, 13:7."nIn this way three eudesmanolides 1 - 3, a guaianolide 4, a nor -guaianolide 5, as well as the pseudoguaianolide 6 and the xanthanolide 7 were isolated. One of the eudesmanolides (2a - hydroxy aiantolactone, 1, was present as the main component."nSuch lactones being known as biologically active substances, we have decided to describe for the first time a detailed interpretation of proton, 1H -NMR, 13C - NMR and 2D lH -13C - heteronuclear shift correlation spectra of 2a - hydroxy aiantolactone. The stereochemistry of C - 2 , C - 7 and C - 8 was determined by the NOESY experiments, H - 7 and H - 8 are in the a configuration and H - 2 is in the b configuration.

Vibrational spectra of monouranates and uranium hydroxides as reaction products of alkali with uranyl nitrate

International Nuclear Information System (INIS)

Komyak, A.I.; Umrejko, D.S.; Posledovich, M.R.

2013-01-01

Vibrational (IR absorption and Raman scattering) spectra for the reaction products of uranyl nitrate hexahydrate with NaOH and KOH have been studied. As a result of exchange reactions, the uranyl-ion coordinated nitrate groups are completely replaced by hydroxyl ions and various uranium and uranyl oxides or hydrates are formed. An analysis of the vibrations has been performed in terms of the frequencies of a free or coordinated nitrate group; comparison with the vibrations of the well-known uranium oxides and of the uranyl group UO 2 2+ has been carried out. Vibrational spectra of a free nitrate group are characterized by four vibrational frequencies 1050, 724, 850, and 1380 cm -1 , among which the frequencies at 724 and 1380 cm -1 are doubly degenerate and attributed to E’ symmetry of the point group D 3h . When this group is uranium coordinated, its symmetry level is lowered to C 2v , all vibrations of this group being active both in Raman and IR spectra. The doubly degenerate vibrations are exhibited as two bands and a frequency of the out-of-plane vibration is lowered to 815 cm -1 . (authors)

METS-IR, a novel score to evaluate insulin sensitivity, is predictive of visceral adiposity and incident type 2 diabetes.

Science.gov (United States)

Bello-Chavolla, Omar Yaxmehen; Almeda-Valdes, Paloma; Gomez-Velasco, Donaji; Viveros-Ruiz, Tannia; Cruz-Bautista, Ivette; Romo-Romo, Alonso; Sánchez-Lázaro, Daniel; Meza-Oviedo, Dushan; Vargas-Vázquez, Arsenio; Campos, Olimpia Arellano; Sevilla-González, Magdalena Del Rocío; Martagón, Alexandro J; Hernández, Liliana Muñoz; Mehta, Roopa; Caballeros-Barragán, César Rodolfo; Aguilar-Salinas, Carlos A

2018-05-01

We developed a novel non-insulin-based fasting score to evaluate insulin sensitivity validated against the euglycemic-hyperinsulinemic clamp (EHC). We also evaluated its correlation with ectopic fact accumulation and its capacity to predict incident type 2 diabetes mellitus (T2D). The discovery sample was composed by 125 subjects (57 without and 68 with T2D) that underwent an EHC. We defined METS-IR as Ln((2*G 0 )+TG 0 )*BMI)/(Ln(HDL-c)) (G 0 : fasting glucose, TG 0 : fasting triglycerides, BMI: body mass index, HDL-c: high-density lipoprotein cholesterol), and compared its diagnostic performance against the M-value adjusted by fat-free mass (MFFM) obtained by an EHC. METS-IR was validated in a sample with EHC data, a sample with modified frequently sampled intravenous glucose tolerance test (FSIVGTT) data and a large cohort against HOMA-IR. We evaluated the correlation of the score with intrahepatic and intrapancreatic fat measured using magnetic resonance spectroscopy. Subsequently, we evaluated its ability to predict incident T2D cases in a prospective validation cohort of 6144 subjects. METS-IR demonstrated the better correlation with the MFFM ( ρ  = -0.622, P  index obtained from the FSIVGTT (AUC: 0.67, 95% CI: 0.53-0.81). METS-IR significantly correlated with intravisceral, intrahepatic and intrapancreatic fat and fasting insulin levels ( P  50.39) had the highest adjusted risk to develop T2D (HR: 3.91, 95% CI: 2.25-6.81). Furthermore, subjects with incident T2D had higher baseline METS-IR compared to healthy controls (50.2 ± 10.2 vs 44.7 ± 9.2, P  < 0.001). METS-IR is a novel score to evaluate cardiometabolic risk in healthy and at-risk subjects and a promising tool for screening of insulin sensitivity. © 2018 European Society of Endocrinology.

Uranyl oxalate hydrates: structures and IR spectra

International Nuclear Information System (INIS)

Giesting, P.A.; Porter, N.J.; Burns, P.C.

2006-01-01

The novel compound (UO 2 ) 2 C 2 O 4 (OH) 2 (H 2 O) 2 (UrOx2A) and the previously studied compound UO 2 C 2 O 4 (H 2 O) 3 (UrOx3) have been synthesized by mild hydrothermal methods. Single crystal diffraction data collected at 125 K using MoK α radiation and a CCD-based area detector were used to solve and refine the crystal structures by full-matrix least-squares techniques to agreement indices (UrOx2A, UrOx3) wR 2 = 0.037, 0.049 for all data, and R1 0.015, 0.024 calculated for 1285, 2194 unique reflections respectively. The compound UrOx2A is triclinic, space group P1, Z = 1, a = 5.5353(4), b 6.0866(4), c = 7.7686(6) Aa, α = 85.6410(10) , β = 89.7740(10) , γ = 82.5090(10) , V = 258.74(3) Aa 3 . The compound UrOx3 is monoclinic, space group P2 1 /c, Z = 4, a = 5.5921(4), b = 16.9931(13), c = 9.3594(7) Aa, β = 99.5330(10) , V = 877.11(11) Aa 3 . The structures consist of chains of uranyl pentagonal bipyramids connected by oxalate groups and, in UrOx2A, hydroxyl groups; UrOx2A is also notable for its high (2:1) ratio of uranyl to oxalate groups, higher than any observed in other published structures of uranyl oxalates. The structure determined for UrOx3, previously studied by Jayadevan and Chackraburtty (1972); Mikhailov et al. (1999) is in agreement with the previous results; however, the increased precision of the present low-temperature structure refinement allows for the assignment of H atom positions based on the difference Fourier map of electron density. The infrared spectra of these two materials collected at room temperature are also presented and compared with previous work on uranyl oxalate systems. (orig.)

CHARACTERIZING THE INFRARED SPECTRA OF SMALL, NEUTRAL, FULLY DEHYDROGENATED POLYCYCLIC AROMATIC HYDROCARBONS

Energy Technology Data Exchange (ETDEWEB)

Mackie, C. J.; Peeters, E.; Cami, J. [Department of Physics and Astronomy, University of Western Ontario, London, ON N6A 3K7 (Canada); Bauschlicher, C. W. Jr., E-mail: mackie@strw.leidenuniv.nl [NASA Ames Research Center, MS 245-6, Moffett Field, CA 94035 (United States)

2015-02-01

We present the results of a computational study to investigate the infrared spectroscopic properties of a large number of polycyclic aromatic hydrocarbon (PAH) molecules and their fully dehydrogenated counterparts. We constructed a database of fully optimized geometries for PAHs that is complete for eight or fewer fused benzene rings, thus containing 1550 PAHs and 805 fully dehydrogenated aromatics. A large fraction of the species in our database have clearly non-planar or curved geometries. For each species, we determined the frequencies and intensities of their normal modes using density functional theory calculations. Whereas most PAH spectra are fairly similar, the spectra of fully dehydrogenated aromatics are much more diverse. Nevertheless, these fully dehydrogenated species show characteristic emission features at 5.2 μm, 5.5 μm, and 10.6 μm; at longer wavelengths, there is a forest of emission features in the 16-30 μm range that appears as a structured continuum, but with a clear peak centered around 19 μm. We searched for these features in Spitzer-IRS spectra of various positions in the reflection nebula NGC 7023. We find a weak emission feature at 10.68 μm in all positions except that closest to the central star. We also find evidence for a weak 19 μm feature at all positions that is not likely due to C{sub 60}. We interpret these features as tentative evidence for the presence of a small population of fully dehydrogenated PAHs, and discuss our results in the framework of PAH photolysis and the formation of fullerenes.

IR spectra and structure of uranyl pivaloyltrifluoroacetylacetonate isolated in argon matrix

International Nuclear Information System (INIS)

Belyaeva, A.A.; Dushin, R.B.; Sidorenko, G.V.; Suglobov, D.N.

1985-01-01

When studying IR absorption spectra of a number of isotopomers of uranyl pivaloyl trifluoroacetonate (UPTFA), isolated in the matrix of argon and dissolved in benzene, and comparing them with the spectra of uranyl hexafluoroacetylacetonate (UHFA) vapours, it has been ascertained, that UPTFA vapours consist of monomers and dimers, and UPTFA solution in benzene - of dimers.It is shown, that the dimers have T-shaped structure, at that, the bond inside the dimer is realized by yl-atom of oxygen of an uranyl ion, included in the equatorial coordination sphere of another uranyl ion. Proofs of the dimer T-like structure distortion in gaseous or matrix-isolated state, as a result of which the difference of the angles between uranyl axes from 90 deg is observed, are given. In the framework of approximated model of isolated uranyl-ion the force constants for all the compounds investigated are calaculted

Pressure-modulation dynamic attenuated-total-reflectance (ATR) FT-IR spectroscopy

Science.gov (United States)

Marcott, C.; Story, G. M.; Noda, I.; Bibby, A.; Manning, C. J.

1998-06-01

A single-reflectance attenuated-total-reflectance (ATR) accessory with a diamond internal-reflection element was modified by the addition of a piezoelectric transducer. Initial dynamic pressure-modulation experiments have been performed in the sample compartment of a step-scanning FT-IR spectrometer. A sinusoidal pressure modulation applied to samples of isotactic polypropylene and linear low density polyethylene resulted in dynamic responses which appear to be similar to those observed in previous dynamic 2D IR experiments. Preliminary pressure-modulation dynamic ATR results are also reported for a styrene-butadiene-styrene triblock copolymer. The new method has the advantages that a much wider variety of sample types and geometries can be studied and less sample preparation is required. Dynamic 2D IR experiments carried out by ATR no longer require thin films of large area and sufficient strength to withstand the dynamic strain applied by a rheometer. The ability to obtain dynamic IR spectroscopic information from a wider variety of sample types and thicknesses would greatly expand the amount of useful information that could be extracted from normally complicated, highly overlapped IR spectra.

Genetic variant near IRS1 is associated with type 2 diabetes, insulin resistance and hyperinsulinemia

DEFF Research Database (Denmark)

Rung, Johan; Cauchi, Stéphane; Albrechtsen, Anders

2009-01-01

sample of 4,977 French individuals. We then selected the 28 best hits for replication in 7,698 Danish subjects and identified 4 SNPs showing strong association with T2D, one of which (rs2943641, P = 9.3 x 10(-12), OR = 1.19) was located adjacent to the insulin receptor substrate 1 gene (IRS1). Unlike...... previously reported T2D risk loci, which predominantly associate with impaired beta cell function, the C allele of rs2943641 was associated with insulin resistance and hyperinsulinemia in 14,358 French, Danish and Finnish participants from population-based cohorts; this allele was also associated...... with reduced basal levels of IRS1 protein and decreased insulin induction of IRS1-associated phosphatidylinositol-3-OH kinase activity in human skeletal muscle biopsies....

Fabrication of 2D SnS2/g-C3N4 heterojunction with enhanced H2 evolution during photocatalytic water splitting.

Science.gov (United States)

Liu, Enzhou; Chen, Jibing; Ma, Yongning; Feng, Juan; Jia, Jia; Fan, Jun; Hu, Xiaoyun

2018-08-15

In this work, the 2D SnS 2 /g-C 3 N 4 heterojunctions were successfully prepared by heating the homogeneous dispersion of SnS 2 nanosheets and g-C 3 N 4 nanosheets using a microwave muffle. SEM, TEM and HRTEM images indicated that the SnS 2 nanosheets were loaded on the surface of the g-C 3 N 4 nanosheets. The UV-vis spectra show that the absorption intensity of the as-prepared samples was increased and the absorption range was also extended from 420 nm to approximately 600 nm. The H 2 production rate over 5 wt% SnS 2 /g-C 3 N 4 can reach 972.6 μmol·h -1 ·g -1 under visible light irradiation (λ > 420 nm) using TEOA as the sacrifice agent and Pt as the electron trap, which is 2.9 and 25.6 times higher than those of the pristine g-C 3 N 4 and SnS 2 , respectively. According to the obtained PL spectra, photocurrent and EIS spectra, the enhanced performance for H 2 generation over the heterojunctions is primarily ascribed to the rapid charge transfer arising from the suitable band gap positions leading to an improved photocatalytic performance. The recycling experiments indicated that the as-prepared composites exhibit good stability in H 2 production. Additionally, a possible enhanced mechanism for H 2 evolution was deduced based on the results obtained by various characterization techniques. Copyright © 2018 Elsevier Inc. All rights reserved.

Model and measurements of linear mixing in thermal IR ground leaving radiance spectra

Science.gov (United States)

Balick, Lee; Clodius, William; Jeffery, Christopher; Theiler, James; McCabe, Matthew; Gillespie, Alan; Mushkin, Amit; Danilina, Iryna

2007-10-01

Hyperspectral thermal IR remote sensing is an effective tool for the detection and identification of gas plumes and solid materials. Virtually all remotely sensed thermal IR pixels are mixtures of different materials and temperatures. As sensors improve and hyperspectral thermal IR remote sensing becomes more quantitative, the concept of homogeneous pixels becomes inadequate. The contributions of the constituents to the pixel spectral ground leaving radiance are weighted by their spectral emissivities and their temperature, or more correctly, temperature distributions, because real pixels are rarely thermally homogeneous. Planck's Law defines a relationship between temperature and radiance that is strongly wavelength dependent, even for blackbodies. Spectral ground leaving radiance (GLR) from mixed pixels is temperature and wavelength dependent and the relationship between observed radiance spectra from mixed pixels and library emissivity spectra of mixtures of 'pure' materials is indirect. A simple model of linear mixing of subpixel radiance as a function of material type, the temperature distribution of each material and the abundance of the material within a pixel is presented. The model indicates that, qualitatively and given normal environmental temperature variability, spectral features remain observable in mixtures as long as the material occupies more than roughly 10% of the pixel. Field measurements of known targets made on the ground and by an airborne sensor are presented here and serve as a reality check on the model. Target spectral GLR from mixtures as a function of temperature distribution and abundance within the pixel at day and night are presented and compare well qualitatively with model output.

Photodetachment of free hexahalogenometallate doubly charged anions in the gas phase: [ML6]2-, (M=Re, Os, Ir, Pt; L=Cl and Br)

International Nuclear Information System (INIS)

Wang, X.; Wang, L.

1999-01-01

We report the first observation and photodetachment photoelectron spectroscopic study of a series of hexahalogenometallates dianions MCl 6 2- (M=Re, Os, Ir, and Pt) and MBr 6 2- (M=Re, Ir, and Pt) in the gas phase. All of these species were found to be stable as free gaseous doubly charged anions. Photoelectron spectra of all the dianions were obtained at several detachment photon energies. The photon-energy-dependent spectra clearly revealed the dianion nature of these species and allowed the repulsive Coulomb barriers to be estimated. The binding energies of the second excess electron in MCl 6 2- (M=Re, Os, Ir, Pt) were determined to be 0.46 (5), 0.46 (5), 0.82 (5), and 1.58 (5) eV, respectively, and those in MBr 6 2- (M=Re, Ir, Pt) to be 0.76 (6), 0.96 (6), and 1.52 (6) eV, respectively. A wealth of electronic structure information about these metal complexes were obtained and low-lying and highly-excited electronic states of the corresponding singly charged anions were observed. Detachment from metal d orbitals or ligand orbitals were observed and could be clearly distinguished; detachments from the metal d-orbitals all occur at low binding energies whereas those from the ligand-dominated orbitals all take place at rather high binding energies. We also found a remarkable correlation between electron affinities measured in vacuo and the redox potentials obtained in the solution phase of these species. copyright 1999 American Institute of Physics

Use of HOMA-IR in hepatitis C.

Science.gov (United States)

Eslam, M; Kawaguchi, T; Del Campo, J A; Sata, M; Khattab, M Abo-Elneen; Romero-Gomez, M

2011-10-01

Chronic infection with hepatitis C virus (HCV) can induce insulin resistance (IR) in a genotype-dependent manner and contributes to steatosis, progression of fibrosis and resistance to interferon plus ribavirin therapy. Our understanding of HCV-induced IR has improved considerably over the years, but certain aspects concerning its evaluation still remain elusive to clinical researchers. One of the most important issues is elucidating the ideal method for assessment of IR in the setting of hepatitis C. The hyperinsulinaemic euglycaemic clamp is the gold standard method for determining insulin sensitivity, but is impractical as it is labour intensive and time-consuming. To date, all human studies except for four where IR was evaluated in the HCV setting, an estimation of IR has been used rather than direct measurements of insulin-mediated glucose uptake. The most commonly used estimation in the HCV population is the homeostasis model assessment of insulin resistance (HOMA-IR) which is calculated from a single measurement of fasting insulin and glucose. In this article, we review the use and reporting of HOMA in the literature and provide guidance on its appropriate as well as inappropriate use in the hepatitis setting. © 2011 Blackwell Publishing Ltd.

Laboratory Studies of Solid CO2 Ices at Different Temperatures and Annealing Times in Support of Spitzer Space Telescope Observations

Science.gov (United States)

White, Douglas; Gerakines, P. A.

2007-12-01

The infrared absorption features of solid carbon dioxide have been detected by space observatories in nearly all lines of sight probing the dense interstellar medium (ISM). It has also been shown that the absorption feature of solid CO2 near 658 cm-1 (15.2 μm) should be a sensitive indicator of the physical conditions of the ice (e.g., temperature and composition). However, the profile structure of this feature is not well understood, and previous laboratory studies have concentrated on a limited range of temperatures and compositions for comparisons to observed spectra from both the Infrared Space Observatory and the Spitzer Space Telescope. In the laboratory study described here, the infrared spectra of ices bearing H2O, CH3OH, and CO2 have been measured with systematically varying compositions and temperatures that span the range of the values expected in the interstellar medium. The mid-infrared spectra (λ = 2.5-25 µm) were measured for 47 different ice compositions at temperatures ranging from 5 K to evaporation (at 5 K intervals). Additionally, annealing experiments of some of these ice compositions have been investigated. These data may be used to determine thermal histories of interstellar ices. This research was supported by NASA award NNG05GE44G under the Astronomy and Physics Research & Analysis Program (APRA).

Charged particle spectra in π-p,π-d and π-C interactions at 38 GeV/c with single-particle high pT trigger

International Nuclear Information System (INIS)

Boos, E.G.; Mosienko, A.M.; Baerwolff, H.

1987-01-01

Angular momentum distributions of charged secondaries from 38 GeV/c π - p, π - d and π - C interactions triggered on at least one particle with p T >or approx. 1 GeV/c at an 90 deg πN c.m.s angle have been investigated with the spectrometer RISK (a streamer chamber placed into a magnet). Transversal momentum spectra of secondaries in the 0.4-2.4 GeV/c p T -range including triggering particles are quite well fitted with the exponential function for all nuclei studied and for particles of different charges. The azimuthal angle distribution of secondaries (an angle relative to the p T -tilde of the triggering particle) for both trigger-like and trigger-unlike charges is anisotropic, preferring the direction away from the triggering particle. The mean charge distribution of associated particles is discussed. A small fraction of triggering particles is due to neutral strange particle decays. Many Λ 0 -hyperons were detected among those neutral strange triggers

Structure, magnetism, and transport properties for Ca doping in Sr2IrO4

Directory of Open Access Journals (Sweden)

Guotai Zhou

2017-05-01

Full Text Available An immediate quenching using liquid N2 is applied for synthesizing the 5d transition-metal oxides (Sr1-xCax2IrO4 (0 ≤ x ≤ 0.15 single phase. X-ray diffraction together with Rietveld refinement shows that the lattice parameters along a and c directions and the bond angle of Ir-O2-Ir decrease with the increase of Ca content. X-ray Absorption Fine Spectroscopy measurements prove that the valence of Ir and the average Ir-O bond-length substantially remain unchanged with Ca content increasing in the phase. The effective magnetic moment μeff and Néel temperature TN decrease simultaneously with increased Ca content. Electrical resistivity shows complex temperature dependence behavior, which follows the three-dimensional variable range hopping behavior at low temperature, Arrhenius-type behavior at middle-temperature, and a weak electronic localization in quasi-two-dimensional at high temperature.

DEEP CHANDRA OBSERVATIONS OF THE CRAB-LIKE PULSAR WIND NEBULA G54.1+0.3 AND SPITZER SPECTROSCOPY OF THE ASSOCIATED INFRARED SHELL

International Nuclear Information System (INIS)

Temim, Tea; Slane, Patrick; Raymond, John C.; Reynolds, Stephen P.; Borkowski, Kazimierz J.

2010-01-01

G54.1+0.3 is a young pulsar wind nebula (PWN), closely resembling the Crab, for which no thermal shell emission has been detected in X-rays. Recent Spitzer observations revealed an infrared (IR) shell containing a dozen point sources arranged in a ring-like structure, previously proposed to be young stellar objects. An extended knot of emission located in the NW part of the shell appears to be aligned with the pulsar's X-ray jet, suggesting a possible interaction with the shell material. Surprisingly, the IR spectrum of the knot resembles the spectrum of freshly formed dust in Cas A, and is dominated by an unidentified dust emission feature at 21 μm. The spectra of the shell also contain various emission lines and show that some are significantly broadened, suggesting that they originate in rapidly expanding supernova (SN) ejecta. We present the first evidence that the PWN is driving shocks into expanding SN ejecta and we propose an alternative explanation for the origin of the IR emission in which the shell is composed entirely of SN ejecta. In this scenario, the freshly formed SN dust is being heated by early-type stars belonging to a cluster in which the SN exploded. Simple dust models show that this interpretation can give rise to the observed shell emission and the IR point sources.

Divertor IR thermography on Alcator C-Moda)

Science.gov (United States)

Terry, J. L.; LaBombard, B.; Brunner, D.; Payne, J.; Wurden, G. A.

2010-10-01

Alcator C-Mod is a particularly challenging environment for thermography. It presents issues that will similarly face ITER, including low-emissivity metal targets, low-Z surface films, and closed divertor geometry. In order to make measurements of the incident divertor heat flux using IR thermography, the C-Mod divertor has been modified and instrumented. A 6° toroidal sector has been given a 2° toroidal ramp in order to eliminate magnetic field-line shadowing by imperfectly aligned divertor tiles. This sector is viewed from above by a toroidally displaced IR camera and is instrumented with thermocouples and calorimeters. The camera provides time histories of surface temperatures that are used to compute incident heat-flux profiles. The camera sensitivity is calibrated in situ using the embedded thermocouples, thus correcting for changes and nonuniformities in surface emissivity due to surface coatings.

Wolf-Rayet stars in the central region of the Milky Way

Science.gov (United States)

Hamann, Wolf-Rainer; Graefener, Goetz; Oskinova, Lidia; Zinnecker, Hans

2004-09-01

We propose to take mid-IR spectra of two Wolf-Rayet stars in the inner part of our Galaxy, within 30pc projected distance from the central Black Hole. Massive stars dominate the central galactic region by their mass-loss and ionizing radiation. A quantitative analysis of this stellar inventory is essential for understanding the energy, momentum and mass budget, for instance with respect to the feeding of the central black hole. Our group developed a highly advanced model code for the expanding atmospheres of WR stars. Recently we extended the spectrum synthesis to IR wavelengths. These models will be applied for the analysis of the Spitzer IRS data. The proposed mid-IR observations will provide a wide spectral range with many lines which are needed to determine the stellar parameters, such as stellar luminosity, effective temperature, mass-loss rate and chemical composition. Near-IR spectra of the program stars are available and will augment the analysis. The capability of our code to reproduce the observed mid-IR spectrum of a WN star has been demonstrated. The two targets we selected are sufficiently isolated, while the Galactic center cluster is too crowded for the size of Spitzer's spectrograph slit. As estimated from the K-band spectra, one of the stars (WR102ka) is of very late subtype (WN9), while the other star (WR102c) has the early subtype WN6. Hence they represent different stages in the evolutionary sequence of massive stars, the late-WN just having entered the Wolf-Rayet phase and the early WN being further evolved. We expect that the parameters of massive stars in the inner galaxy differ from the usual Galactic population. One reason is that higher metallicity should lead to stronger mass-loss, which affects the stellar evolution. The Spitzer IRS, with its high sensitivity, provides a unique opportunity to study representative members of the stellar population in the vicinity of the Galactic center.

How easy is CO2 fixation by M-C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)?

KAUST Repository

Nolan, Steve; Cavallo, Luigi; Poater, Albert; Vummaleti, Sai V. C.; Talarico, Giovanni

2015-01-01

A comparison between different M–C bonds (M = Cu(I), Ni(II), Co(I), Rh(I) and Ir(I)) has been reported by using density functional theory (DFT) calculations to explore the role of the metal in the fixation or incorporation of CO2 into such complexes. The systems investigated are various metal based congeners of the Ir-complex 8 [(cod)(IiPr)Ir-CCPh], with a ligand scaffold based on cod and IiPr ligands (cod = 1,5-cyclooctadiene; IiPr = 1,3-bis(isopropyl)imidazol-2-ylidene). The results of this study show that the calculated CO2 insertion barriers follow the trend: Cu(I) (20.8 kcal mol−1) < Rh(I) (30.0 kcal mol−1) < Co(I) (31.3 kcal mol−1) < Ir(I) (37.5 kcal mol−1) < Ni(II) (45.4 kcal mol−1), indicating that the Cu(I) based analogue is the best CO2 fixer, while Ni(II) is the worst in the studied series.

How easy is CO2 fixation by M-C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)?

KAUST Repository

Nolan, Steve

2015-11-27

A comparison between different M–C bonds (M = Cu(I), Ni(II), Co(I), Rh(I) and Ir(I)) has been reported by using density functional theory (DFT) calculations to explore the role of the metal in the fixation or incorporation of CO2 into such complexes. The systems investigated are various metal based congeners of the Ir-complex 8 [(cod)(IiPr)Ir-CCPh], with a ligand scaffold based on cod and IiPr ligands (cod = 1,5-cyclooctadiene; IiPr = 1,3-bis(isopropyl)imidazol-2-ylidene). The results of this study show that the calculated CO2 insertion barriers follow the trend: Cu(I) (20.8 kcal mol−1) < Rh(I) (30.0 kcal mol−1) < Co(I) (31.3 kcal mol−1) < Ir(I) (37.5 kcal mol−1) < Ni(II) (45.4 kcal mol−1), indicating that the Cu(I) based analogue is the best CO2 fixer, while Ni(II) is the worst in the studied series.

The structure of salt bridges between Arg(+) and Glu(-) in peptides investigated with 2D-IR spectroscopy: Evidence for two distinct hydrogen-bond geometries.

Science.gov (United States)

Huerta-Viga, Adriana; Amirjalayer, Saeed; Domingos, Sérgio R; Meuzelaar, Heleen; Rupenyan, Alisa; Woutersen, Sander

2015-06-07

Salt bridges play an important role in protein folding and in supramolecular chemistry, but they are difficult to detect and characterize in solution. Here, we investigate salt bridges between glutamate (Glu(-)) and arginine (Arg(+)) using two-dimensional infrared (2D-IR) spectroscopy. The 2D-IR spectrum of a salt-bridged dimer shows cross peaks between the vibrational modes of Glu(-) and Arg(+), which provide a sensitive structural probe of Glu(-)⋯Arg(+) salt bridges. We use this probe to investigate a β-turn locked by a salt bridge, an α-helical peptide whose structure is stabilized by salt bridges, and a coiled coil that is stabilized by intra- and intermolecular salt bridges. We detect a bidentate salt bridge in the β-turn, a monodentate one in the α-helical peptide, and both salt-bridge geometries in the coiled coil. To our knowledge, this is the first time 2D-IR has been used to probe tertiary side chain interactions in peptides, and our results show that 2D-IR spectroscopy is a powerful method for investigating salt bridges in solution.

Manifestation of Crystal Lattice Distortions in the IR Reflection Spectra of Abrasion-Treated ZnSe Ceramics

Science.gov (United States)

Sitnikova, V. E.; Dunaev, A. A.; Mamalimov, R. I.; Pakhomov, P. M.; Khizhnyak, S. D.; Chmel, A. E.

2017-07-01

The Fourier IR reflection spectra of ZnSe ceramics prepared by hot pressing (HP), physical vapor deposition (PVD), and PVD combined with hot isostatic pressing (HIP) are presented. The optical constants of polished and dry-ground specimens were used for comparison. The grinding treatment simulated the erosion of the outer surface of optical elements made of zinc selenide under the influence of solid dust particles and deposits. In the polished specimens residual stresses showed up in the IR reflection spectra of the ZnSePVD and ZnSeHIP ceramics, which had well-defined orientation of grains, but were not present in the spectra of the ZnSeHIP ceramics as a result of mutual compensation of the stresses in the randomly oriented grains of the material. The stresses, which appeared as a shift of the absorption bands calculated by the Kramers-Kronig method, increased significantly after abrasive treatment of the specimens. For all the treated ceramics the intensity of the absorption bands resulting from the anharmonicity of the vibrations in the distorted crystal lattice increased by several times. The last effect also depends on the production prehistory of the ceramics.

MULTIPLE SHELLS AROUND G79.29+0.46 REVEALED FROM NEAR-IR TO MILLIMETER DATA

International Nuclear Information System (INIS)

Jimenez-Esteban, F. M.; Rizzo, J. R.; Palau, Aina

2010-01-01

Aiming to perform a study of the warm dust and gas in the luminous blue variable star G79.29+0.46 and its associated nebula, we present infrared Spitzer imaging and spectroscopy, and new CO J = 2 → 1 and 4 → 3 maps obtained with the IRAM 30 m radio telescope and the Submillimeter Telescope, respectively. We have analyzed the nebula detecting multiple shells of dust and gas connected to the star. Using Infrared Spectrograph-Spitzer spectra, we have compared the properties of the central object, the nebula, and their surroundings. These spectra show a rich variety of solid-state features (amorphous silicates, polycyclic aromatic hydrocarbons, and CO 2 ices) and narrow emission lines, superimposed on a thermal continuum. We have also analyzed the physical conditions of the nebula, which point to the existence of a photo-dissociation region.

Anatomising proton NMR spectra with pure shift 2D J-spectroscopy: A cautionary tale

Science.gov (United States)

Kiraly, Peter; Foroozandeh, Mohammadali; Nilsson, Mathias; Morris, Gareth A.

2017-09-01

Analysis of proton NMR spectra has been a key tool in structure determination for over 60 years. A classic tool is 2D J-spectroscopy, but common problems are the difficulty of obtaining the absorption mode lineshapes needed for accurate results, and the need for a 45° shear of the final 2D spectrum. A novel 2D NMR method is reported here that allows straightforward determination of homonuclear couplings, using a modified version of the PSYCHE method to suppress couplings in the direct dimension. The method illustrates the need for care when combining pure shift data acquisition with multiple pulse methods.

Electronic structure, local magnetism, and spin-orbit effects of Ir(IV)-, Ir(V)-, and Ir(VI)-based compounds

Energy Technology Data Exchange (ETDEWEB)

Laguna-Marco, M. A.; Kayser, P.; Alonso, J. A.; Martínez-Lope, M. J.; van Veenendaal, M.; Choi, Y.; Haskel, D.

2015-06-01

Element- and orbital-selective x-ray absorption and magnetic circular dichroism measurements are carried out to probe the electronic structure and magnetism of Ir 5d electronic states in double perovskite Sr2MIrO6 (M = Mg, Ca, Sc, Ti, Ni, Fe, Zn, In) and La2NiIrO6 compounds. All the studied systems present a significant influence of spin-orbit interactions in the electronic ground state. In addition, we find that the Ir 5d local magnetic moment shows different character depending on the oxidation state despite the net magnetization being similar for all the compounds. Ir carries an orbital contribution comparable to the spin contribution for Ir4+ (5d(5)) and Ir5+ (5d(4)) oxides, whereas the orbital contribution is quenched for Ir6+ (5d(3)) samples. Incorporation of a magnetic 3d atom allows getting insight into the magnetic coupling between 5d and 3d transition metals. Together with previous susceptibility and neutron diffractionmeasurements, the results indicate that Ir carries a significant local magnetic moment even in samples without a 3d metal. The size of the (small) net magnetization of these compounds is a result of predominant antiferromagnetic interactions between local moments coupled with structural details of each perovskite structure

Gaz Phase IR and UV Spectroscopy of Neutral Contact Ion Pairs

Science.gov (United States)

Habka, Sana; Brenner, Valerie; Mons, Michel; Gloaguen, Eric

2016-06-01

Cations and anions, in solution, tend to pair up forming ion pairs. They play a crucial role in many fundamental processes in ion-concentrated solutions and living organisms. Despite their importance and vast applications in physics, chemistry and biochemistry, they remain difficult to characterize namely because of the coexistence of several types of pairing in solution. However, an interesting alternative consists in applying highly selective gas phase spectroscopy which can offer new insights on these neutral ion pairs. Our study consists in characterizing contact ion pairs (CIPs) in isolated model systems (M+, Ph-(CH2)n-COO- with M=Li, Na, K, Rb, Cs, and n=1-3), to determine their spectral signatures and compare them to ion pairs in solution. We have used laser desorption to vaporize a solid tablet containing the desired salt. Structural information for each system was obtained by mass-selective, UV and IR laser spectroscopy combined with high level quantum chemistry calculations1. Evidence of the presence of neutral CIPs was found by scanning the π-π* transition of the phenyl ring using resonant two-photon ionization (R2PI). Then, conformational selective IR/UV double resonance spectra were recorded in the CO2- stretch region for each conformation detected. The good agreement between theoretical data obtained at the BSSE-corrected-fullCCSD(T)/dhf-TZVPP//B97-D3/dhf-TZVPP level and experimental IR spectra led us to assign the 3D structure for each ion pair formed. Spectral signatures of (M+, Ph-CH2-COO-) pairs, were assigned to a bidentate CIPs between the alkali cation and the carboxylate group. In the case of (Li+, Ph-(CH2)3-COO-) pairs, the presence of a flexible side chain promotes a cation-π interaction leading to a tridentate O-O-π structure with its unique IR and UV signatures. IR spectra obtained on isolated CIPs were found very much alike the ones published on lithium and sodium acetate in solution2. However, in the case of sodium acetate, solution

Acoustic investigations on PbO–Al2O3–B2O3 glasses doped with ...

Indian Academy of Sciences (India)

Unknown

meters such as Debye temperature (θD), diffusion constant (Di), latent heat of melting (∆Hm) etc of PbO–Al2O3– ... From these results (together with IR spectra of these glasses), an ... range below 200°C, which is far below when compared.

Spitzer Digs Up Galactic Fossil

Science.gov (United States)

2004-01-01

[figure removed for brevity, see original site] Figure 1 [figure removed for brevity, see original site] Figure 2 This false-color image taken by NASA's Spitzer Space Telescope shows a globular cluster previously hidden in the dusty plane of our Milky Way galaxy. Globular clusters are compact bundles of old stars that date back to the birth of our galaxy, 13 or so billion years ago. Astronomers use these galactic 'fossils' as tools for studying the age and formation of the Milky Way. Most clusters orbit around the center of the galaxy well above its dust-enshrouded disc, or plane, while making brief, repeated passes through the plane that each last about a million years. Spitzer, with infrared eyes that can see into the dusty galactic plane, first spotted the newfound cluster during its current pass. A visible-light image (inset of Figure 1) shows only a dark patch of sky. The red streak behind the core of the cluster is a dust cloud, which may indicate the cluster's interaction with the Milky Way. Alternatively, this cloud may lie coincidentally along Spitzer's line of sight. Follow-up observations with the University of Wyoming Infrared Observatory helped set the distance of the new cluster at about 9,000 light-years from Earth - closer than most clusters - and set the mass at the equivalent of 300,000 Suns. The cluster's apparent size, as viewed from Earth, is comparable to a grain of rice held at arm's length. It is located in the constellation Aquila. Astronomers believe that this cluster may be one of the last in our galaxy to be uncovered. This image composite was taken on April 21, 2004, by Spitzer's infrared array camera. It is composed of images obtained at four wavelengths: 3.6 microns (blue), 4.5 microns (green), 5.8 microns (orange) and 8 microns (red). Galactic Fossil Found Behind Curtain of Dust In Figure 2, the image mosaic shows the same patch of sky in various wavelengths of light. While the visible-light image (left) shows a dark sky speckled

The X-ray electronic spectra of TiC-NbC solid solution

International Nuclear Information System (INIS)

Cherkashenko, V.M.; Ezhov, A.V.; Nazarova, S.Z.; Kurmaev, Eh.Z.; Nojmann, M.

2001-01-01

X-ray photoelectronic spectra of inner levels and valency lands in TiC-NbC solid solutions were studied. Results of combining TiL α -, NbL β2.15 -, CK α - X-ray emission spectra and photoelectronic spectra of valency bands in one energy scale in reference to the Fermi level were analyzed. It is shown that a change in crystal lattice parameters, as well as charge redistribution between titanium and niobium atoms, produce a strong effect on electronic structure formation in the mixed carbides mentioned [ru

Hydrogen-Bonding Network and OH Stretch Vibration of Cellulose: Comparison of Computational Modeling with Polarized IR and SFG Spectra.

Science.gov (United States)

Lee, Christopher M; Kubicki, James D; Fan, Bingxin; Zhong, Linghao; Jarvis, Michael C; Kim, Seong H

2015-12-10

Hydrogen bonds play critical roles in noncovalent directional interactions determining the crystal structure of cellulose. Although diffraction studies accurately determined the coordinates of carbon and oxygen atoms in crystalline cellulose, the structural information on hydrogen atoms involved in hydrogen-bonding is still elusive. This could be complemented by vibrational spectroscopy; but the assignment of the OH stretch peaks has been controversial. In this study, we performed calculations using density functional theory with dispersion corrections (DFT-D2) for the cellulose Iβ crystal lattices with the experimentally determined carbon and oxygen coordinates. DFT-D2 calculations revealed that the OH stretch vibrations of cellulose are highly coupled and delocalized through intra- and interchain hydrogen bonds involving all OH groups in the crystal. Additionally, molecular dynamics (MD) simulations of a single cellulose microfibril showed that the conformations of OH groups exposed at the microfibril surface are not well-defined. Comparison of the computation results with the experimentally determined IR dichroism of uniaxially aligned cellulose microfibrils and the peak positions of various cellulose crystals allowed unambiguous identification of OH stretch modes observed in the vibrational spectra of cellulose.

SPITZER OBSERVATIONS OF YOUNG RED QUASARS

International Nuclear Information System (INIS)

Urrutia, Tanya; Lacy, Mark; Spoon, Henrik; Glikman, Eilat; Petric, Andreea; Schulz, Bernhard

2012-01-01

We present mid-infrared spectra and photometry of 13 redshift 0.4 < z < 1 dust reddened quasars obtained with Spitzer IRS and MIPS. We compare properties derived from their infrared spectral energy distributions (intrinsic active galactic nucleus (AGN) luminosity and far-infrared luminosity from star formation) to the host luminosities and morphologies from Hubble Space Telescope imaging, and black hole masses estimated from optical and/or near-infrared spectroscopy. Our results are broadly consistent with models in which most dust reddened quasars are an intermediate phase between a merger-driven starburst triggering a completely obscured AGN, and a normal, unreddened quasar. We find that many of our objects have high accretion rates, close to the Eddington limit. These objects tend to fall below the black hole mass-bulge luminosity relation as defined by local galaxies, whereas most of our low accretion rate objects are slightly above the local relation, as typical for normal quasars at these redshifts. Our observations are therefore most readily interpreted in a scenario in which galaxy stellar mass growth occurs first by about a factor of three in each merger/starburst event, followed sometime later by black hole growth by a similar amount. We do not, however, see any direct evidence for quasar feedback affecting star formation in our objects, for example, in the form of a relationship between accretion rate and star formation. Five of our objects, however, do show evidence for outflows in the [O III]5007 Å emission line profile, suggesting that the quasar activity is driving thermal winds in at least some members of our sample.

Synthesis of a highly active carbon-supported Ir-V/C catalyst for the hydrogen oxidation reaction in PEMFC

International Nuclear Information System (INIS)

Li Bing; Qiao Jinli; Yang Daijun; Zheng Junsheng; Ma Jianxin; Zhang Jiujun; Wang Haijiang

2009-01-01

The active, carbon-supported Ir and Ir-V nanoclusters with well-controlled particle size, dispersity, and composition uniformity, have been synthesized via an ethylene glycol method using IrCl 3 and NH 4 VO 3 as the Ir and V precursors. The nanostructured catalysts were characterized by X-ray diffraction and high-resolution transmission electron microscopy. The catalytic activities of these carbon-supported nanoclusters were screened by applying on-line cyclic voltammetry and electrochemical impedance spectroscopy techniques, which were used to characterize the electrochemical properties of fuel cells using several anode Ir/C and Ir-V/C catalysts. It was found that Ir/C and Ir-V/C catalysts affect the performance of electrocatalysts significantly based on the discharge characteristics of the fuel cell. The catalyst Ir-V/C at 40 wt.% displayed the highest catalytic activity to hydrogen oxidation reaction and, therefore, high cell performance is achieved which results in a maximum power density of 563 mW cm -2 at 0.512 V and 70 deg. C in a real H 2 /air fuel cell. This performance is 20% higher as compared to the commercial available Pt/C catalyst. Fuel cell life test at a constant current density of 1000 mA cm -2 in a H 2 /O 2 condition shows good stability of anode Ir-V/C after 100 h of continuous operation.

THE VOLATILE COMPOSITION OF COMET C/2003 K4 (LINEAR) AT NEAR-IR WAVELENGTHS—COMPARISONS WITH RESULTS FROM THE NANÇAY RADIO TELESCOPE AND FROM THE ODIN, SPITZER, AND SOHO SPACE OBSERVATORIES

Energy Technology Data Exchange (ETDEWEB)

Paganini, L.; Mumma, M. J.; Villanueva, G. L.; DiSanti, M. A.; Bonev, B. P., E-mail: lucas.paganini@nasa.gov [Goddard Center for Astrobiology, NASA GSFC, MS 690, Greenbelt, MD 20771 (United States)

2015-07-20

We observed comet C/2003 K4 (LINEAR) using NIRSPEC at the Keck Observatory on UT 2004 November 28, when the comet was at 1.28 AU from the Sun (post-perihelion) and 1.38 AU from Earth. We detected six gaseous species (H{sub 2}O, OH*, C{sub 2}H{sub 6}, CH{sub 3}OH, CH{sub 4}, and HCN) and obtained upper limits for three others (H{sub 2}CO, C{sub 2}H{sub 2}, and NH{sub 3}). Our results indicate a water production rate of (1.72 ± 0.18) × 10{sup 29} molecules s{sup −1}, in reasonable agreement with production rates from SOHO (on the same day), Odin (one day earlier), and Nançay (about two weeks earlier). We also report abundances (relative to water) for seven trace species: CH{sub 3}OH (∼1.8%), CH{sub 4} (∼0.9%), and C{sub 2}H{sub 6} (∼0.4%) that were consistent with mean values among Oort cloud (OC) comets, while NH{sub 3} (<0.55%), HCN (∼0.07%), H{sub 2}CO (<0.07%), and C{sub 2}H{sub 2} (<0.04%) were “lower” than the mean values in other OC comets. We extracted inner-coma rotational temperatures for four species (H{sub 2}O, C{sub 2}H{sub 6}, CH{sub 3}OH, and CH{sub 4}), all of which are consistent with 70 K (within 1σ). The extracted ortho-para ratio for water was 3.0 ± 0.15, corresponding to spin temperatures larger than 39 K (at the 1σ level) and agreeing with those obtained with the Spitzer Space Telescope at the 2σ level.

Superconductivity and magnetism in Ir-doped GdFeAsO

International Nuclear Information System (INIS)

Cui, Y.J.; Chen, Y.L.; Cheng, C.H.; Yang, Y.; Jiang, J.; Wang, Y.Z.; Zhang, Y.; Zhao, Y.

2010-01-01

The 5d-transition metal, Ir has successfully been doped at Fe site and induced superconductivity in GdFeAsO at T c = 18.9 K and ∼20 atom%. The Ir-doping shortened the c-axis length and stretched the a-axis one, which led to enhance the coupling between the FeAs- and SmO-layer, and to weaken the bonding between Fe and As atom. Paramagnetism was observed in all of the samples, which was resulted from the magnetic Gd ion as in the F-doped GdFeAsO. An upper critical field of GdFe 0.8 Ir 0.2 AsO was extrapolated to around 24 T, much smaller than that of F-doped GdFeAsO owing to a relatively low T c and small value of dH c2 /dT.

Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), first order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl.

Science.gov (United States)

Sebastian, S; Sundaraganesan, N; Karthikeiyan, B; Srinivasan, V

2011-02-01

The Fourier transform infrared (FT-IR) and FT-Raman of 4-methyl-2-cyanobiphenyl (4M2CBP) have been recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational frequencies have been investigated with the help of density functional theory (DFT) method. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the Gauge including atomic orbital (GIAO) method. The first order hyperpolarizability (β0) of this novel molecular system and related properties (β, α0 and Δα) of 4M2CBP are calculated using HF/6-311G(d,p) method on the finite-field approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the σ* and π* antibonding orbitals and second order delocalization energies (E2) confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. UV-vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by time-dependent density functional theory (TD-DFT) approach. Finally the calculations results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra. Copyright © 2010 Elsevier B.V. All rights reserved.

Infrared laser spectroscopy of H2 and D2 Rydberg states. II. Diode laser spectra and assignment of 5g--4f, 6h--5g, and 8i--6h systems

International Nuclear Information System (INIS)

Davies, P.B.; Guest, M.A.; Stickland, R.J.

1990-01-01

Infrared diode laser absorption spectra of portions of the 5g--4f, 6h--5g, and 8i--6h Rydberg bands of H 2 and D 2 have been measured at Doppler limited resolution in low pressure A. C. discharges. The spectra, arising from L uncoupled states of H 2 and D 2 , are assigned using an ab initio polarization model supported by intensity calculations. Details of the different implementations of this polarization model are given in the preceding paper. The most useful was the single channel vibrationally extended (1)/(2) V 6 model which became progressively better at higher n (and L). Results of multichannel calculations for a selected set of transitions are also reported

IR and Raman spectra of nitroanthracene isomers: substitional effects based on density functional theory study.

Science.gov (United States)

Alparone, Andrea; Librando, Vito

2012-04-01

Structure, IR and Raman spectra of 1-, 2- and 9-nitroanthracene isomers (1-NA, 2-NA and 9-NA) were calculated and analyzed through density functional theory computations using the B3LYP functional with the 6-311+G** basis set. Steric and π-conjugative effects determine the characteristic ONCC dihedral angles, which vary from 0° (2-NA) to 28-29° (1-NA) and 59° (9-NA), influencing the relative order of stability along the series 9-NA3000 cm(-1) and utility to discriminate the NA isomers. Structural and spectroscopic results suggest that the unknown mutagenic activity of 1-NA is expected to be between that of 9-NA and 2-NA. Copyright © 2011 Elsevier B.V. All rights reserved.

2D IR spectroscopy reveals the role of water in the binding of channel-blocking drugs to the influenza M2 channel

International Nuclear Information System (INIS)

Ghosh, Ayanjeet; Gai, Feng; Hochstrasser, Robin M.; Wang, Jun; DeGrado, William F.; Moroz, Yurii S.; Korendovych, Ivan V.; Zanni, Martin

2014-01-01

Water is an integral part of the homotetrameric M2 proton channel of the influenza A virus, which not only assists proton conduction but could also play an important role in stabilizing channel-blocking drugs. Herein, we employ two dimensional infrared (2D IR) spectroscopy and site-specific IR probes, i.e., the amide I bands arising from isotopically labeled Ala30 and Gly34 residues, to probe how binding of either rimantadine or 7,7-spiran amine affects the water dynamics inside the M2 channel. Our results show, at neutral pH where the channel is non-conducting, that drug binding leads to a significant increase in the mobility of the channel water. A similar trend is also observed at pH 5.0 although the difference becomes smaller. Taken together, these results indicate that the channel water facilitates drug binding by increasing its entropy. Furthermore, the 2D IR spectral signatures obtained for both probes under different conditions collectively support a binding mechanism whereby amantadine-like drugs dock in the channel with their ammonium moiety pointing toward the histidine residues and interacting with a nearby water cluster, as predicted by molecular dynamics simulations. We believe these findings have important implications for designing new anti-influenza drugs

2D IR spectroscopy reveals the role of water in the binding of channel-blocking drugs to the influenza M2 channel

Energy Technology Data Exchange (ETDEWEB)

Ghosh, Ayanjeet, E-mail: ayanjeet@sas.upenn.edu, E-mail: gai@sas.upenn.edu; Gai, Feng, E-mail: ayanjeet@sas.upenn.edu, E-mail: gai@sas.upenn.edu; Hochstrasser, Robin M. [Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104 (United States); Wang, Jun; DeGrado, William F. [Department of Pharmaceutical Chemistry, University of California San Francisco, San Francisco, California 94143 (United States); Moroz, Yurii S.; Korendovych, Ivan V. [Department of Chemistry, Syracuse University, Syracuse, New York 13244 (United States); Zanni, Martin [Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706 (United States)

2014-06-21

Water is an integral part of the homotetrameric M2 proton channel of the influenza A virus, which not only assists proton conduction but could also play an important role in stabilizing channel-blocking drugs. Herein, we employ two dimensional infrared (2D IR) spectroscopy and site-specific IR probes, i.e., the amide I bands arising from isotopically labeled Ala30 and Gly34 residues, to probe how binding of either rimantadine or 7,7-spiran amine affects the water dynamics inside the M2 channel. Our results show, at neutral pH where the channel is non-conducting, that drug binding leads to a significant increase in the mobility of the channel water. A similar trend is also observed at pH 5.0 although the difference becomes smaller. Taken together, these results indicate that the channel water facilitates drug binding by increasing its entropy. Furthermore, the 2D IR spectral signatures obtained for both probes under different conditions collectively support a binding mechanism whereby amantadine-like drugs dock in the channel with their ammonium moiety pointing toward the histidine residues and interacting with a nearby water cluster, as predicted by molecular dynamics simulations. We believe these findings have important implications for designing new anti-influenza drugs.

An analytic approach to 2D electronic PE spectra of molecular systems

International Nuclear Information System (INIS)

Szoecs, V.

2011-01-01

Graphical abstract: The three-pulse photon echo (3P-PE) spectra of finite molecular systems using direct calculation from electronic Hamiltonians allows peak classification from 3P-PE spectra dynamics. Display Omitted Highlights: → RWA approach to electronic photon echo. → A straightforward calculation of 2D electronic spectrograms in finite molecular systems. → Importance of population time dynamics in relation to inter-site coherent coupling. - Abstract: The three-pulse photon echo (3P-PE) spectra of finite molecular systems and simplified line broadening models is presented. The Fourier picture of a heterodyne detected three-pulse rephasing PE signal in the δ-pulse limit of the external field is derived in analytic form. The method includes contributions of one and two-excitonic states and allows direct calculation of Fourier PE spectrogram from corresponding Hamiltonian. As an illustration, the proposed treatment is applied to simple systems, e.g. 2-site two-level system (TLS) and n-site TLS model of photosynthetic unit. The importance of relation between Fourier picture of 3P-PE dynamics (corresponding to nonzero population time, T) and coherent inter-state coupling is emphasized.

DFT study of structure, IR and Raman spectra of the fluorescent "Janus" dendron built from cyclotriphosphazene core

Science.gov (United States)

Furer, V. L.; Vandyukova, I. I.; Vandyukov, A. E.; Fuchs, S.; Majoral, J. P.; Caminade, A. M.; Kovalenko, V. I.

2011-11-01

The FTIR and FT-Raman spectra of the zero generation dendron, possessing five fluorescent dansyl terminal groups, cyclotriphosphazene core, and one carbamate function G0v were studied. The structural optimization and normal mode analysis were performed for G0v dendron on the basis of the density functional theory (DFT). The calculated geometrical parameters and harmonic vibrational frequencies are predicted in a good agreement with the experimental data. It was found that dendron molecule G0v has a concave lens structure with slightly non-planar cyclotriphosphazene core. The experimental IR and Raman spectra of G0v dendron were interpreted by means of potential energy distributions. Relying on DFT calculations a complete vibrational assignment is proposed. The frequency of ν(N-H) band in the IR spectrum reveal the presence of H-bonds in the G0v dendron.

Serendipitous discovery of an infrared bow shock near PSR J1549–4848 with Spitzer

Energy Technology Data Exchange (ETDEWEB)

Wang, Zhongxiang [Shanghai Astronomical Observatory, Chinese Academy of Sciences, 80 Nandan Road, Shanghai 200030 (China); Kaplan, David L. [Physics Department, University of Wisconsin-Milwaukee, Milwaukee, WI 53211 (United States); Slane, Patrick [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States); Morrell, Nidia [Las Campanas Observatory, Observatories of the Carnegie Institution of Washington, La Serena (Chile); Kaspi, Victoria M. [Department of Physics, McGill University, 3600 University Street, Montreal, QC H3A 2T8 (Canada)

2013-06-01

We report on the discovery of an infrared cometary nebula around PSR J1549–4848 in our Spitzer survey of a few middle-aged radio pulsars. Following the discovery, multi-wavelength imaging and spectroscopic observations of the nebula were carried out. We detected the nebula in Spitzer Infrared Array Camera 8.0, Multiband Imaging Photometer for Spitzer 24 and 70 μm imaging, and in Spitzer IRS 7.5-14.4 μm spectroscopic observations, and also in the Wide-field Infrared Survey Explorer all-sky survey at 12 and 22 μm. These data were analyzed in detail, and we find that the nebula can be described with a standard bow shock shape, and that its spectrum contains polycyclic aromatic hydrocarbon and H{sub 2} emission features. However, it is not certain which object drives the nebula. We analyze the field stars and conclude that none of them can be the associated object because stars with a strong wind or mass ejection that usually produce bow shocks are much brighter than the field stars. The pulsar is approximately 15'' away from the region in which the associated object is expected to be located. In order to resolve the discrepancy, we suggest that a highly collimated wind could be emitted from the pulsar and produce the bow shock. X-ray imaging to detect the interaction of the wind with the ambient medium- and high-spatial resolution radio imaging to determine the proper motion of the pulsar should be carried out, which will help verify the association of the pulsar with the bow shock nebula.

Phase relations in the metal-rich portions of the phase system Pt-Ir-Fe-S at 1000 degrees C and 1100 degrees C

DEFF Research Database (Denmark)

Makovicky, E.; Karup-Møller, Sven

2000-01-01

Phase relations in the S-poor portions of the dry condensed Pt-Ir-Fe-S system were determined at 1000 degrees and 1100 degreesC with a particular emphasis on delineation of the solid solubility fields of the Pt-Ir-Fe alloys. At both temperatures, a broad field of gamma (Ir,Fe,Pt) alloy coexists...... with gamma-(Pt,Fe), Pt3Fe and PtFe which dissolve respectively at least 5.1, 29.3 and 24.0 at.% Ir at 1100 degreesC (2.2, 23.6 and less than or equal to 17.2 at.% Ir at 1000 degreesC). Gaps between the nearly Ir-free Pt-Fe alloys gamma (Pt,Fe), Pt3Fe s.s., PtFe s.s. and gamma (Fe,Pt) were estimated as 20......-23 at.%, 40-42 at.% and 54.2-similar to 57 at.% Fe at 1100 degreesC (18-23, 39.5-42.5 and 59-62 at.% Fe at 1000 degreesC). The first gap agrees with data from natural phases by Cabri et ni. (1996). The Fe-rich sulphide melt dissolves only traces of Pt and Ir; Fe1-xS dissolves up to 5.8 at.% Ir at 1100...

Solute-solvent complex switching dynamics of chloroform between acetone and dimethylsulfoxide-two-dimensional IR chemical exchange spectroscopy.

Science.gov (United States)

Kwak, Kyungwon; Rosenfeld, Daniel E; Chung, Jean K; Fayer, Michael D

2008-11-06

Hydrogen bonds formed between C-H and various hydrogen bond acceptors play important roles in the structure of proteins and organic crystals, and the mechanisms of C-H bond cleavage reactions. Chloroform, a C-H hydrogen bond donor, can form weak hydrogen-bonded complexes with acetone and with dimethylsulfoxide (DMSO). When chloroform is dissolved in a mixed solvent consisting of acetone and DMSO, both types of hydrogen-bonded complexes exist. The two complexes, chloroform-acetone and chloroform-DMSO, are in equilibrium, and they rapidly interconvert by chloroform exchanging hydrogen bond acceptors. This fast hydrogen bond acceptor substitution reaction is probed using ultrafast two-dimensional infrared (2D-IR) vibrational echo chemical exchange spectroscopy. Deuterated chloroform is used in the experiments, and the 2D-IR spectrum of the C-D stretching mode is measured. The chemical exchange of the chloroform hydrogen bonding partners is tracked by observing the time-dependent growth of off-diagonal peaks in the 2D-IR spectra. The measured substitution rate is 1/30 ps for an acetone molecule to replace a DMSO molecule in a chloroform-DMSO complex and 1/45 ps for a DMSO molecule to replace an acetone molecule in a chloroform-acetone complex. Free chloroform exists in the mixed solvent, and it acts as a reactive intermediate in the substitution reaction, analogous to a SN1 type reaction. From the measured rates and the equilibrium concentrations of acetone and DMSO, the dissociation rates for the chloroform-DMSO and chloroform-acetone complexes are found to be 1/24 ps and 1/5.5 ps, respectively. The difference between the measured rate for the complete substitution reaction and the rate for complex dissociation corresponds to the diffusion limited rate. The estimated diffusion limited rate agrees well with the result from a Smoluchowski treatment of diffusive reactions.

12C(d,p) 13C reaction at Esub(d) = 30 MeV to the positive-parity states in 13C

International Nuclear Information System (INIS)

Ohnuma, H.; Hoshino, N.; Mikoshiba, O.

1985-07-01

The 12 C(d, p) 13 C reaction has been studied at Esub(d) = 30 MeV. All the known positive-parity states of 13 C below 10 MeV in excitation energy, including the 7/2 + and 9/2 + states, are observed in this reaction. The angular distributions for these positive-parity bound and unbound states are analyzed in CCBA frame work. The 13 C wave functions, which reproduce the resonant and non-resonant scattering of neutrons from 12 C, also give good accounts of the experimentally observed angular distributions and energy spectra of outgoing protons in the 12 C(d, p) 13 C reaction. In most cases the cross section magnitude and the angular distribution shape are primarily determined by the 0 + x j component, even if it is only a small fraction of the total wave function. An exception is the 7/2 + state, where the main contribution comes from the 2 + x dsub(5/2) component. The inclusion of the 4 + state in 12 C and the gsub(9/2) and gsub(7/2) neutron components in the n + 12 C system has very small effects on the low-spin states, but is indispensable for a good fit to the 7/2 + and 9/2 + angular distributions. The transitions to the negative-parity states, 1/2 1 - , 3/2 1 - , 5/2 - , 7/2 - and 1/2 3 - , are also observed experimentally, and analyzed by DWBA. (author)

IR Observations of a Complete Unbiased Sample of Bright Seyfert Galaxies

Science.gov (United States)

Malkan, Matthew; Bendo, George; Charmandaris, Vassilis; Smith, Howard; Spinoglio, Luigi; Tommasin, Silvia

2008-03-01

IR spectra will measure the 2 main energy-generating processes by which galactic nuclei shine: black hole accretion and star formation. Both of these play roles in galaxy evolution, and they appear connected. To obtain a complete sample of AGN, covering the range of luminosities and column-densities, we will combine 2 complete all-sky samples with complementary selections, minimally biased by dust obscuration: the 116 IRAS 12um AGN and the 41 Swift/BAT hard Xray AGN. These galaxies have been extensively studied across the entire EM spectrum. Herschel observations have been requested and will be synergistic with the Spitzer database. IRAC and MIPS imaging will allow us to separate the nuclear and galactic continua. We are completing full IR observations of the local AGN population, most of which have already been done. The only remaining observations we request are 10 IRS/HIRES, 57 MIPS-24 and 30 IRAC pointings. These high-quality observations of bright AGN in the bolometric-flux-limited samples should be completed, for the high legacy value of complete uniform datasets. We will measure quantitatively the emission at each wavelength arising from stars and from accretion in each galactic center. Since our complete samples come from flux-limited all-sky surveys in the IR and HX, we will calculate the bi-variate AGN and star formation Luminosity Functions for the local population of active galaxies, for comparison with higher redshifts.Our second aim is to understand the physical differences between AGN classes. This requires statistical comparisons of full multiwavelength observations of complete representative samples. If the difference between Sy1s and Sy2s is caused by orientation, their isotropic properties, including those of the surrounding galactic centers, should be similar. In contrast, if they are different evolutionary stages following a galaxy encounter, then we may find observational evidence that the circumnuclear ISM of Sy2s is relatively younger.

Iterative random vs. Kennard-Stone sampling for IR spectrum-based classification task using PLS2-DA

Science.gov (United States)

Lee, Loong Chuen; Liong, Choong-Yeun; Jemain, Abdul Aziz

2018-04-01

External testing (ET) is preferred over auto-prediction (AP) or k-fold-cross-validation in estimating more realistic predictive ability of a statistical model. With IR spectra, Kennard-stone (KS) sampling algorithm is often used to split the data into training and test sets, i.e. respectively for model construction and for model testing. On the other hand, iterative random sampling (IRS) has not been the favored choice though it is theoretically more likely to produce reliable estimation. The aim of this preliminary work is to compare performances of KS and IRS in sampling a representative training set from an attenuated total reflectance - Fourier transform infrared spectral dataset (of four varieties of blue gel pen inks) for PLS2-DA modeling. The `best' performance achievable from the dataset is estimated with AP on the full dataset (APF, error). Both IRS (n = 200) and KS were used to split the dataset in the ratio of 7:3. The classic decision rule (i.e. maximum value-based) is employed for new sample prediction via partial least squares - discriminant analysis (PLS2-DA). Error rate of each model was estimated repeatedly via: (a) AP on full data (APF, error); (b) AP on training set (APS, error); and (c) ET on the respective test set (ETS, error). A good PLS2-DA model is expected to produce APS, error and EVS, error that is similar to the APF, error. Bearing that in mind, the similarities between (a) APS, error vs. APF, error; (b) ETS, error vs. APF, error and; (c) APS, error vs. ETS, error were evaluated using correlation tests (i.e. Pearson and Spearman's rank test), using series of PLS2-DA models computed from KS-set and IRS-set, respectively. Overall, models constructed from IRS-set exhibits more similarities between the internal and external error rates than the respective KS-set, i.e. less risk of overfitting. In conclusion, IRS is more reliable than KS in sampling representative training set.

Superconductivity and magnetism in Ir-doped GdFeAsO

Energy Technology Data Exchange (ETDEWEB)

Cui, Y.J.; Chen, Y.L. [Key Laboratory of Magnetic Levitation and Maglev Trains (Ministry of Education of China), Superconductivity R and D Center (SRDC), Mail Stop 165, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China); Cheng, C.H. [School of Materials Science and Engineering, University of New South Wales, Sydney 2052 NSW (Australia); Yang, Y.; Jiang, J.; Wang, Y.Z.; Zhang, Y. [Key Laboratory of Magnetic Levitation and Maglev Trains (Ministry of Education of China), Superconductivity R and D Center (SRDC), Mail Stop 165, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China); Zhao, Y., E-mail: yzhao@swjtu.edu.c [Key Laboratory of Magnetic Levitation and Maglev Trains (Ministry of Education of China), Superconductivity R and D Center (SRDC), Mail Stop 165, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China); School of Materials Science and Engineering, University of New South Wales, Sydney 2052 NSW (Australia)

2010-11-01

The 5d-transition metal, Ir has successfully been doped at Fe site and induced superconductivity in GdFeAsO at T{sub c} = 18.9 K and {approx}20 atom%. The Ir-doping shortened the c-axis length and stretched the a-axis one, which led to enhance the coupling between the FeAs- and SmO-layer, and to weaken the bonding between Fe and As atom. Paramagnetism was observed in all of the samples, which was resulted from the magnetic Gd ion as in the F-doped GdFeAsO. An upper critical field of GdFe{sub 0.8}Ir{sub 0.2}AsO was extrapolated to around 24 T, much smaller than that of F-doped GdFeAsO owing to a relatively low T{sub c} and small value of dH{sub c2}/dT.

Influence of weak vibrational-electronic couplings on 2D electronic spectra and inter-site coherence in weakly coupled photosynthetic complexes

Energy Technology Data Exchange (ETDEWEB)

Monahan, Daniele M.; Whaley-Mayda, Lukas; Fleming, Graham R., E-mail: grfleming@lbl.gov [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Kavli Energy NanoSciences Institute at Berkeley, Berkeley, California 94720 (United States); Ishizaki, Akihito [Institute for Molecular Science, National Institutes of Natural Sciences, Okazaki 444-8585 (Japan)

2015-08-14

Coherence oscillations measured in two-dimensional (2D) electronic spectra of pigment-protein complexes may have electronic, vibrational, or mixed-character vibronic origins, which depend on the degree of electronic-vibrational mixing. Oscillations from intrapigment vibrations can obscure the inter-site coherence lifetime of interest in elucidating the mechanisms of energy transfer in photosynthetic light-harvesting. Huang-Rhys factors (S) for low-frequency vibrations in Chlorophyll and Bacteriochlorophyll are quite small (S ≤ 0.05), so it is often assumed that these vibrations influence neither 2D spectra nor inter-site coherence dynamics. In this work, we explore the influence of S within this range on the oscillatory signatures in simulated 2D spectra of a pigment heterodimer. To visualize the inter-site coherence dynamics underlying the 2D spectra, we introduce a formalism which we call the “site-probe response.” By comparing the calculated 2D spectra with the site-probe response, we show that an on-resonance vibration with Huang-Rhys factor as small as S = 0.005 and the most strongly coupled off-resonance vibrations (S = 0.05) give rise to long-lived, purely vibrational coherences at 77 K. We moreover calculate the correlation between optical pump interactions and subsequent entanglement between sites, as measured by the concurrence. At 77 K, greater long-lived inter-site coherence and entanglement appear with increasing S. This dependence all but vanishes at physiological temperature, as environmentally induced fluctuations destroy the vibronic mixing.

Structural, mechanical, and electronic properties of TaB2, TaB, IrB2, and IrB: First-principle calculations

International Nuclear Information System (INIS)

Zhao Wenjie; Wang Yuanxu

2009-01-01

First-principle calculations were performed to investigate the structural, elastic, and electronic properties of TaB 2 , TaB, IrB 2 , and IrB. The calculated equilibrium structural parameters, shear modulus, and Young's modulus of TaB 2 are well consistent with the available experimental data, and TaB 2 with P6/mmm space group has stronger directional bonding between ions than WB 2 , OsB 2 , IrN 2 , and PtN 2 . For TaB 2 , the hexagonal P6/mmm structure is more stable than the orthorhombic Pmmn one, while for IrB 2 the orthorhombic Pmmn structure is the most stable one. The high shear modulus of P6/mmm phase TaB 2 is mainly due to the strong covalent π-bonding of B-hexagon in the (0001) plane. Such a B-hexagon network can strongly resist against an applied [112-bar0] (0001) shear deformation. Correlation between the hardness and the elastic constants of TaB 2 was discussed. The band structure shows that P6/mmm phase TaB 2 and Pmmn phase IrB 2 are both metallic. The calculations show that both TaB and IrB are elastically stable with the hexagonal P6 3 /mmc structure. - Elastic constant c 44 of TaB 2 is calculated to be 235 GPa. This value is exceptionally high, exceeding those of WB 2 , OsB 2 , WB 4 , OsN 2 , IrN 2 , and PtN 2 .

The effects of a 2 week modified high intensity interval training program on the homeostatic model of insulin resistance (HOMA-IR) in adults with type 2 diabetes.

Science.gov (United States)

Shaban, N; Kenno, K A; Milne, K J

2014-04-01

High intensity interval training (HIIT) induces similar metabolic adaptations to traditional steady state aerobic exercise training. Until recently, most HIIT studies have examined maximum efforts in healthy populations. The current study aimed to examine the effects of a 2 week modified HIIT program on the homeostatic model of insulin resistance (HOMA-IR) in individuals with type 2 diabetes (T2D). It was hypothesized that HIIT would improve HOMA-IR. Nine individuals with T2D (age=40.2±9.7 y; BMI=33.9±5.3; fasting plasma glucose [FPG]=8.7±2.9 mmol/L; HbA1C=7.3±1.2%; [mean±SD]) performed 6 individualized training sessions of HIIT (4x30 seconds at 100% of estimated maximum workload followed by 4 minutes of active rest) over 2 weeks. HOMA-IR was calculated from FPG and serum insulin and compared against a prior 2 week baseline period. Blood glucose was reduced immediately after each HIIT session (PHOMA-IR were unchanged after training. However, 6 of the 9 individuals exhibited reduced HOMA-IR values after the training period and there was a significant negative correlation between HOMA-IR value prior to training and change in HOMA-IR after HIIT. These observations tend to support the positive health benefits of HITT for individuals with T2D reported in recently published data using a modified HIIT protocol. However, they suggest that the magnitude of the disease should be assessed when examining the effects of exercise interventions in individuals with T2D.

Structure–acidity correlation of supported tungsten(VI)-oxo-species: FT-IR and TPD studies of adsorbed pyridine and catalytic decomposition of 2-propanol

Energy Technology Data Exchange (ETDEWEB)

Zaki, M.I., E-mail: mizaki@mu.edu.eg; Mekhemer, G.A.H.; Fouad, N.E.; Rabee, A.I.M.

2014-07-01

The amount of 10 wt%-WO{sub 3} was supported on alumina, titania or silica by impregnation with aqueous solution of ammonium paratungstate and subsequent calcination at 500 °C for 10 h. Tungstate-related chemical and physical changes in the calcination products were resolved by ex-situ infrared (IR) spectroscopy. Nature of exposed surface acid sites were probed by in-situ IR spectroscopy of adsorbed pyridine (Py) molecules at room temperature (RT). The relative strength of the acid sites thus probed was gauged by combining results of temperature-programmed desorption (TPD) measurements of the RT-adsorbed Py with those communicated by in-situ IR spectra of residual Py on the surface after a brief thermoevacuation at high temperatures (100–300 °C). Reactivity of the surface acid sites was tested toward 2-propanal catalytic decomposition, and observed by in-situ IR gas phase spectra. Results obtained were correlated with predominant structures assumed by the supported tungstate species. Accordingly, polymerization of the supported tungstate into 2-/3-dimensional structures, was found to be relatively most advanced on favorable locations of titania surfaces as compared to the case on alumina or silica surfaces. Consequently, the Lewis acidity was strengthened, and strong Bronsted acidity was evolved, leading to a 2-propanol dehydration catalyst (tungstate/titania) of optimal activity and selectivity. Strong tungstate/support interfacial interactions were found to hamper the formation of the strongly acidic and catalytically active polymeric structures of the supported tungstate (i.e., the case on alumina or silica).

Structure–acidity correlation of supported tungsten(VI)-oxo-species: FT-IR and TPD studies of adsorbed pyridine and catalytic decomposition of 2-propanol

International Nuclear Information System (INIS)

Zaki, M.I.; Mekhemer, G.A.H.; Fouad, N.E.; Rabee, A.I.M.

2014-01-01

The amount of 10 wt%-WO 3 was supported on alumina, titania or silica by impregnation with aqueous solution of ammonium paratungstate and subsequent calcination at 500 °C for 10 h. Tungstate-related chemical and physical changes in the calcination products were resolved by ex-situ infrared (IR) spectroscopy. Nature of exposed surface acid sites were probed by in-situ IR spectroscopy of adsorbed pyridine (Py) molecules at room temperature (RT). The relative strength of the acid sites thus probed was gauged by combining results of temperature-programmed desorption (TPD) measurements of the RT-adsorbed Py with those communicated by in-situ IR spectra of residual Py on the surface after a brief thermoevacuation at high temperatures (100–300 °C). Reactivity of the surface acid sites was tested toward 2-propanal catalytic decomposition, and observed by in-situ IR gas phase spectra. Results obtained were correlated with predominant structures assumed by the supported tungstate species. Accordingly, polymerization of the supported tungstate into 2-/3-dimensional structures, was found to be relatively most advanced on favorable locations of titania surfaces as compared to the case on alumina or silica surfaces. Consequently, the Lewis acidity was strengthened, and strong Bronsted acidity was evolved, leading to a 2-propanol dehydration catalyst (tungstate/titania) of optimal activity and selectivity. Strong tungstate/support interfacial interactions were found to hamper the formation of the strongly acidic and catalytically active polymeric structures of the supported tungstate (i.e., the case on alumina or silica).

Raman spectra of Cu{sub 2}B{sup II}C{sup IV}X{sub 4}{sup VI} magnetic quaternary semiconductor compounds with tetragonal stannite type structure

Energy Technology Data Exchange (ETDEWEB)

Rincón, C., E-mail: crincon@ula.ve; Quintero, M.; Power, Ch.; Moreno, E.; Quintero, E.; Morocoima, M. [Centro de Estudios de Semiconductores, Departamento de Física, Facultad de Ciencias, Universidad de Los Andes, Mérida (Venezuela, Bolivarian Republic of); Henao, J. A.; Macías, M. A. [Grupo de Investigación en Química Estructural, Facultad de Ciencias, Escuela de Química, Universidad Industrial de Santander, Apartado Aéreo 678, Bucaramanga (Colombia)

2015-05-28

A comparative study of the Raman spectra of Cu{sub 2}B{sup II}C{sup IV}S{sub 4}{sup VI} and Cu{sub 2}B{sup II}C{sup IV}Se{sub 4}{sup VI}(where B = Mn or Fe) magnetic quaternary semiconductor compounds with stannite-type structure (I4{sup ¯}2m) has been done. Most of the fourteen Raman lines expected for these materials were observed in the spectra. The two strongest lines observed have been assigned to the IR inactive A{sub 1}{sup 1} and A{sub 1}{sup 2} stannite modes that originated from the motion of the S or Se anion around the Cu and C{sup IV} cations remaining at rest. The shift in the frequency of these two lines of about 150 cm{sup −1} to lower energies observed in Cu{sub 2}B{sup II}C{sup IV}Se{sub 4}{sup VI} compounds as compared to those in Cu{sub 2}B{sup II}C{sup IV}S{sub 4}{sup VI} ones, can then be explained as due to the anion mass effect. Based on the fact that values of these frequencies depend mainly on anion mass and bond-stretching forces between nearest-neighbor atoms, the vibrational frequencies v{sup ¯}(A{sub 1}{sup 2}) and v{sup ¯}(A{sub 1}{sup 2}) of both modes for several Cu{sub 2}B{sup II}C{sup IV}X{sub 4}{sup VI} stannite compounds (where X = S, Se, or Te) very close to the experimental data reported for these materials were calculated from a simple model that relates these stretching forces to the anion-cation bond-distances.

A high resolution photoemission study of surface core-level shifts in clean and oxygen-covered Ir(2 1 0) surfaces

Energy Technology Data Exchange (ETDEWEB)

Gladys, M.J.; Ermanoski, I.; Jackson, G.; Quinton, J.S.; Rowe, J.E.; Madey, T.E. E-mail: madey@physics.rutgers.edu

2004-04-01

High resolution soft X-ray photoemission electron spectroscopy (SXPS), using synchrotron radiation, is employed to investigate 4f core-level features of four differently-prepared Ir(2 1 0) surfaces: clean planar, oxygen-covered planar, oxygen-induced faceted, and clean faceted surfaces. Surface and bulk peak identifications are supported by measurements at different photon energies (thus probing different electron escape depths) and variable emission angles. Iridium 4f{sub 7/2} photoemission spectra are fitted with Doniach-Sunjic lineshapes. The surface components are identified with core levels positioned at lower binding energies than the bulk components, in contrast to previous reports of binding energy inversion on Ir(1 0 0) (1x1) and (5x1) surfaces. For clean planar Ir(2 1 0) three surface Ir 4f{sub 7/2} features are observed with core-level shifts of -765, -529, and -281 meV, with respect to the bulk; these are associated with the first, second and third layers of atoms, respectively, for atomically rough Ir(2 1 0). Adsorption of oxygen onto the planar Ir(2 1 0) surface is found to cause a suppression and shift of the surface features to higher binding energies. Annealing at T{>=}600 K in oxygen produces a faceted surface as verified by low energy electron diffraction (LEED). A comparison of planar and faceted oxygen-covered surfaces reveals minor differences in the normal emission SXPS spectra, while grazing emission spectra exhibit differences. The SXPS spectrum of the clean, faceted Ir(2 1 0) exhibits small differences in comparison to the clean planar case, with surface features having binding energy shifts of -710, -450, and -230 meV.

Temperature dependence of the vibrational spectra of acetanilide: Davydov solitons or Fermi coupling

Energy Technology Data Exchange (ETDEWEB)

Johnston, C.T.; Swanson, B.I.

1985-03-15

The unusual temperature dependence of the amide-I region in the IR spectrum of acetanilide (C/sub 6/H/sub 5/NHCOCH/sub 3/) has recently been attributed to a self-trapped Davydov-like soliton. The temperature dependence of the single-crystal Raman scattering from acetanilide and its N-D and /sup 13/C-O substituted analogs in the phonon and internal mode regions has now been studied. The behavior of the amide-I region in the Raman spectra of the normal isotopic species is similar to that observed earlier in infrared studies. However, on the basis of results obtained from the N-D and /sup 13/C-O substituted species the unusual temperature dependence in the 1650 cm/sup -1/ region has been attributed to Fermi coupling of the amide-I fundamental and a combination band involving the in-plane N-H deformation and a low-frequency torsional mode. As temperature is lowered, the strong blue-shift of the torsional mode results in a commensurate blue-shift in the combination level thereby increasing the Fermi coupling. Temperature tuning of the Fermi coupling results in the anomalous intensity changes observed in the IR and Raman spectra of the amide-I region for the normal isotopic species. 20 references, 3 figures.

Microsolvation of the acetanilide cation (AA(+)) in a nonpolar solvent: IR spectra of AA(+)-L(n) clusters (L = He, Ar, N2; n ≤ 10).

Science.gov (United States)

Schmies, Matthias; Patzer, Alexander; Schütz, Markus; Miyazaki, Mitsuhiko; Fujii, Masaaki; Dopfer, Otto

2014-05-07

Infrared photodissociation (IRPD) spectra of mass-selected cluster ions of acetanilide (N-phenylacetamide), AA(+)-Ln, with the ligands L = He (n = 1-2), Ar (n = 1-7), and N2 (n = 1-10) are recorded in the hydride stretch (amide A, νNH, νCH) and fingerprint (amide I-III) ranges of AA(+) in its (2)A'' ground electronic state. Cold AA(+)-Ln clusters are generated in an electron impact ion source, which predominantly produces the most stable isomer of a given cluster ion. Systematic vibrational frequency shifts of the N-H stretch fundamentals (νNH) provide detailed information about the sequential microsolvation process of AA(+) in a nonpolar (L = He and Ar) and quadrupolar (L = N2) solvent. In the most stable AA(+)-Ln clusters, the first ligand forms a hydrogen bond (H-bond) with the N-H proton of trans-AA(+) (t-AA(+)), whereas further ligands bind weakly to the aromatic ring (π-stacking). There is no experimental evidence for complexes with the less stable cis-AA(+) isomer. Quantum chemical calculations at the M06-2X/aug-cc-pVTZ level confirm the cluster growth sequence derived from the IR spectra. The calculated binding energies of De(H) = 720 and 1227 cm(-1) for H-bonded and De(π) = 585 and 715 cm(-1) for π-bonded Ar and N2 ligands in t-AA(+)-L are consistent with the observed photofragmentation branching ratios of AA(+)-Ln. Comparison between charged and neutral AA((+))-L dimers indicates that ionization switches the preferred ion-ligand binding motif from π-stacking to H-bonding. Electron removal from the HOMO of AA(+) delocalized over both the aromatic ring and the amide group significantly strengthens the C[double bond, length as m-dash]O bond and weakens the N-H bond of the amide group.

Solubility and IR studies of gamma-irradiated arabinoxylan

International Nuclear Information System (INIS)

Ebringerova, A.; Kacurakova, M.; Hromadkova, Z.; Pruzinec, J.

1989-01-01

The structural and solubility changes of a water-insoluble arabinoxylan with a low degree of branching was studied after γ-irradiation by IR spectroscopy and chemical analysis of the polysaccharide and its polymeric fractions. New functional groups like hydroperoxidic, carbonylic and endiolic ones were found after irradiation. The IR spectra shows that the structural changes involved by radiolytic treatment are reflected in the shape of the IR spectra of both polymeric fractions. The ratio of absorbance of the peaks at 1725 and 2920 cm -1 increased with radiation dose. (author) 17 refs.; 2 figs.; 2 tabs

The Deep Impact Coma of Comet 9P/Tempel 1 as a Time-of-Flight Experiment Motivates DDSCAT Models for Porous Aggregate Grains with Silicate Crystal Inclusions

Science.gov (United States)

Wooden, Diane H.; Lindsay, S. S.; Harker, D. E.; Kelley, M. S.; Woodward, C. E.; Richard, D. T.; Kolokolova, L.; Moreno, F.

2010-10-01

Spitzer IRS spectra of short-period Ecliptic Comets (ECs) have silicate features, and many have distinct crystalline silicate peaks. These Spitzer spectra, when fitted with thermal models after subtraction of the relatively strong contribution of the nuclear flux to the IR spectrum (e.g., Harker et al. 2007), demonstrate ECs have weaker silicate features than long-period Nearly-Isotropic Comets (NICs). There are exceptions, however, as some NICs also have weak features like most ECs. Grains with lower porosities (lower fraction of vacuum) can explain weaker silicate features (Kelley and Wooden 2009; Kolokolova et al. 2007). Alternatively, omitting the smallest (submicron) solid grains can reduce the contrast of the silicate feature (Lisse et al. 2006). However, so far, only models for solid submicron crystals fit the crystalline peaks in spectra of comets with weak silicate features. This presents a dilemma: how can the coma be devoid of small grains except for the crystals? The Spitzer spectra of the Deep Impact event with EC 9P/Tempel 1 provides a data set to model larger porous grains with crystal inclusions because the post-impact coma was a time-of-flight experiment: an impulsive release of grains were size-sorted in time by their respective gas velocities so that the smaller grains departed the inner coma quicker than larger grains. A velocity law derived from fitting small beam Gemini spectra (Harker et al. 2007) indicates that at 20 hour post-impact the (pre-impact subtracted) Spitzer IRS spectrum contained grains larger than 10-20 micron radii, moving at 20 m/s, that produced a weak silicate feature with an 11.2 micron crystalline olivine peak. Furthermore, this feature looks like the silicate feature from the nominal coma. We present some results of a computational effort to model discrete crystals and mixed-mineral porous aggregate grains with silicate crystal inclusions using DDSCAT on the NAS Pleiades supercomputer.

Selective C--C coupling of ir-ethene and ir-carbenoid radicals

NARCIS (Netherlands)

Dzik, W.I.; Reek, J.N.H.; de Bruin, B.

2008-01-01

The reactivity of the paramagnetic iridium(II) complex [IrII(ethene)(Me3tpa)]2+ (1) (Me3tpa=N,N,N-tris(6-methyl-2-pyridylmethyl) amine) towards the diazo compounds ethyl diazoacetate (EDA) and trimethylsilyldiazomethane (TMSDM) was investigated. The reaction with EDA gave rise to selective CC bond

Effect of source encapsulation on the energy spectra of sup 192 Ir and sup 137 Cs seed sources

Energy Technology Data Exchange (ETDEWEB)

Thomason, C [Wisconsin Univ., Madison, WI (USA). Dept. of Medical Physics; Mackie, T R [Wisconsin Univ., Madison, WI (USA). Dept. of Medical Physics Wisconsin Univ., Madison, WI (USA). Dept. of Human Oncology; Lindstrom, M J [Wisconsin Univ., Madison, WI (USA). Biostatistics Center

1991-04-01

The effect of source encapsulation on the energy spectra of {sup 192}Ir and {sup 137}Cs seed sources, both with stainless steel and with platinum encapsulation, was determined from results of Monte Carlo simulation. The fractional scatter dose around these sources has also been determined from Monte Carlo simulation. The platinum-encapsulated {sup 192}Ir source exhibited greater attenuation of the primary spectrum, as expected, and, consistent with this greater attenuation, exhibited more scattered radiation. Significantly less scatter was seen with the {sup 137}Cs source than with either {sup 192}Ir source, as is consistent with the higher-energy photons from {sup 137}Cs. (author).

Infrared spectra of mineral species

CERN Document Server

Chukanov, Nikita V

2014-01-01

This book details more than 3,000 IR spectra of more than 2,000 mineral species collected during last 30 years. It features full descriptions and analytical data of each sample for which IR spectrum was obtained.

SPITZER SPECTROSCOPY OF CIRCUMSTELLAR DISKS IN THE 5 Myr OLD UPPER SCORPIUS OB ASSOCIATION

International Nuclear Information System (INIS)

Dahm, S. E.; Carpenter, John M.

2009-01-01

We present mid-infrared spectra between 5.2 and 38 μm for 26 disk-bearing members of the ∼5 Myr old Upper Scorpius OB association obtained with the Infrared Spectrograph (IRS) onboard the Spitzer Space Telescope. We find clear evidence for changes in the spectral characteristics of dust emission between the early-type (B+A) and late-type (K+M) infrared excess stars. The early-type members exhibit featureless continuum excesses that become apparent redward of ∼8 μm. In contrast, 10 and 20 μm silicate features or polycyclic aromatic hydrocarbon emission are present in all but one of the late-type excess members of Upper Scorpius. The strength of silicate emission among late-type Upper Scorpius members is spectral-type dependent, with the most prominent features being associated with K5-M2-type stars. By fitting the spectral energy distributions (SED) of a representative sample of low-mass stars with accretion disk models, we find that the SEDs are consistent with models having inner disk radii ranging from ∼0.2 to 1.2 AU. Complementary high-resolution (R ∼ 33, 000) optical (λλ4800-9200) spectra for the Upper Scorpius excess stars were examined for signatures of gaseous accretion. Of the 35 infrared excess stars identified in Upper Scorpius, only seven (all late-type) exhibit definitive signatures of accretion. Mass-accretion rates for these stars were estimated to range from 10 -11 to 10 -8.9 M sun yr -1 . Compared to Class II sources in Taurus-Auriga, the disk population in Upper Scorpius exhibits reduced levels of near- and mid-infrared excess emission and an order of magnitude lower mass-accretion rates. These results suggest that the disk structure has changed significantly over the 2-4 Myr in age separating these two stellar populations. The ubiquity of depleted inner disks in the Upper Scorpius excess sample implies that such disks are a common evolutionary pathway that persists for some time.

Atomic-layer deposited IrO2 nanodots for charge-trap flash-memory devices

International Nuclear Information System (INIS)

Choi, Sangmoo; Cha, Young-Kwan; Seo, Bum-Seok; Park, Sangjin; Park, Ju-Hee; Shin, Sangmin; Seol, Kwang Soo; Park, Jong-Bong; Jung, Young-Soo; Park, Youngsoo; Park, Yoondong; Yoo, In-Kyeong; Choi, Suk-Ho

2007-01-01

Charge-trap flash- (CTF) memory structures have been fabricated by employing IrO 2 nanodots (NDs) grown by atomic-layer deposition. A band of isolated IrO 2 NDs of about 3 nm lying almost parallel to Si/SiO 2 interface is confirmed by transmission electron microscopy and x-ray photoelectron spectroscopy. The memory device with IrO 2 NDs shows much larger capacitance-voltage (C-V) hysteresis and memory window compared with the control sample without IrO 2 NDs. After annealing at 800 deg. C for 20 min, the ND device shows almost no change in the width of C-V hysteresis and the ND distribution. These results indicate that the IrO 2 NDs embedded in SiO 2 can be utilized as thermally stable, discrete charge traps, promising for metal oxide-ND-based CTF memory devices

Structural, phase stability, electronic, elastic properties and hardness of IrN{sub 2} and zinc blende IrN: First-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Zhou, Zhaobo [Key Laboratory of Advanced Materials of Yunnan Province & Key Laboratory of Advanced Materials of Non-Ferrous and Precious Rare Metals Ministry of Education, Kunming University of Science and Technology, Kunming 650093 (China); Zhou, Xiaolong, E-mail: kmzxlong@163.com [Key Laboratory of Advanced Materials of Yunnan Province & Key Laboratory of Advanced Materials of Non-Ferrous and Precious Rare Metals Ministry of Education, Kunming University of Science and Technology, Kunming 650093 (China); Zhang, Kunhua [State Key Laboratory of Rare Precious Metals Comprehensive Utilization of New Technologies, Kunming Institute of Precious Metals, Kunming 650106 (China)

2016-12-15

First-principle calculations were performed to investigate the structural, phase stability, electronic, elastic properties and hardness of monoclinic structure IrN{sub 2} (m-IrN{sub 2}), orthorhombic structure IrN{sub 2} (o-IrN{sub 2}) and zinc blende structure IrN (ZB IrN). The results show us that only m-IrN{sub 2} is both thermodynamic and dynamic stability. The calculated band structure and density of states (DOS) curves indicate that o-IrN{sub 2} and ZB Ir-N compounds we calculated have metallic behavior while m-IrN{sub 2} has a small band gap of ~0.3 eV, and exist a common hybridization between Ir-5d and N-2p states, which forming covalent bonding between Ir and N atoms. The difference charge density reveals the electron transfer from Ir atom to N atom for three Ir-N compounds, which forming strong directional covalent bonds. Notable, a strong N-N bond appeared in m-IrN{sub 2} and o-IrN{sub 2}. The ratio of bulk to shear modulus (B/G) indicate that three Ir-N compounds we calculated are ductile, and ZB IrN possesses a better ductility than two types IrN{sub 2}. m-IrN{sub 2} has highest Debye temperature (736 K), illustrating it possesses strongest covalent bonding. The hardness of three Ir-N compounds were also calculated, and the results reveal that m-IrN{sub 2} (18.23 GPa) and o-IrN{sub 2} (18.02 GPa) are ultraincompressible while ZB IrN has a negative value, which may be attributed to phase transition at ca. 1.98 GPa.

Reactive carbon-chain molecules: synthesis of 1-diazo-2,4-pentadiyne and spectroscopic characterization of triplet pentadiynylidene (H-C[triple bond]C-:C-C[triple bond]C-H).

Science.gov (United States)

Bowling, Nathan P; Halter, Robert J; Hodges, Jonathan A; Seburg, Randal A; Thomas, Phillip S; Simmons, Christopher S; Stanton, John F; McMahon, Robert J

2006-03-15

1-Diazo-2,4-pentadiyne (6a), along with both monodeuterio isotopomers 6b and 6c, has been synthesized via a route that proceeds through diacetylene, 2,4-pentadiynal, and 2,4-pentadiynal tosylhydrazone. Photolysis of diazo compounds 6a-c (lambda > 444 nm; Ar or N2, 10 K) generates triplet carbenes HC5H (1) and HC5D (1-d), which have been characterized by IR, EPR, and UV/vis spectroscopy. Although many resonance structures contribute to the resonance hybrid for this highly unsaturated carbon-chain molecule, experiment and theory reveal that the structure is best depicted in terms of the dominant resonance contributor of penta-1,4-diyn-3-ylidene (diethynylcarbene, H-C[triple bond]C-:C-C[triple bond]C-H). Theory predicts an axially symmetric (D(infinity h)) structure and a triplet electronic ground state for 1 (CCSD(T)/ANO). Experimental IR frequencies and isotope shifts are in good agreement with computed values. The triplet EPR spectrum of 1 (absolute value(D/hc) = 0.6157 cm(-1), absolute value(E/hc) = 0.0006 cm(-1)) is consistent with an axially symmetric structure, and the Curie law behavior confirms that the triplet state is the ground state. The electronic absorption spectrum of 1 exhibits a weak transition near 400 nm with extensive vibronic coupling. Chemical trapping of triplet HC5H (1) in an O2-doped matrix affords the carbonyl oxide 16 derived exclusively from attack at the central carbon.

Molecular structure and infrared spectra of the monomeric 3-(methoxy)-1,2-benzisothiazole 1,1-dioxide (methyl pseudosaccharyl ether)

Science.gov (United States)

Kaczor, Agnieszka; Almeida, Rui; Gómez-Zavaglia, Andrea; Cristiano, Maria de Lurdes S.; Fausto, Rui

2008-03-01

The computational description of saccharin (1,2-benzisothiazol-3(2 H)-one-1,1-dioxide) and its derivatives is difficult due to the presence of hypervalent S dbnd O bonds in their structures. Therefore, in this investigation, the HF, DFT/B3LYP and MP2 methods were used to predict the geometry and the infrared spectrum of the saccharyl derivative 3-(methoxy)-1,2-benzisothiazole 1,1-dioxide (MBID). Their relative predictive capabilities were then evaluated by comparing the obtained results with experimentally available data, namely the newly obtained IR spectra of MBID isolated in low-temperature inert matrices. For each method, different basis sets [6-31++G(d,p), 6-31++G(3df,3pd), 6-311++G(d,p), 6-311++G(2df,2pd), 6-311++G(3df,3pd), aug-cc-pVDZ and aug-cc-pVTZ] were considered. The best overall agreement has been achieved at the B3LYP/6-311++G(3df,3pd) and B3LYP/6-31++G(3df,3pd) levels of theory, showing the adequacy of the B3LYP functional to describe the investigated properties in this type of compounds and stressing the relevance of including high-order polarization functions in the basis set. The chosen level of theory [B3LYP/6-311++G(3df,3pd)] was applied to analyze the vibrational spectra and the geometry of the title molecule. In agreement with the experiment, the C sbnd O sbnd C linkage in MBID is predicted by these calculations to exhibit considerably short (1.320 Å) and long (1.442 Å) (N dbnd )C sbnd O and (H 3)C sbnd O bonds, respectively, and a hybridization of the central oxygen atom close to sp 2 (the C sbnd O sbnd C angle is predicted to be ca. 117°). This C sbnd O sbnd C bonding pattern fits the well-known high reactivity of MBID upon thermal rearrangement, which has been shown to result in easy selective [1,3']-isomerization of the compound.

Mass spectra for q c q ¯ c ¯, s c s ¯ c ¯, q b q ¯ ¯, s b s ¯ ¯ tetraquark states with JP C=0++ and 2++

Science.gov (United States)

Chen, Wei; Chen, Hua-Xing; Liu, Xiang; Steele, T. G.; Zhu, Shi-Lin

2017-12-01

We have studied the mass spectra of the hidden-charm/bottom q c q ¯c ¯, s c s ¯c ¯ and q b q ¯b ¯, s b s ¯b ¯ tetraquark states with JP C=0++ and 2++ in the framework of QCD sum rules. We construct ten scalar and four tensor interpolating currents in a systematic way and calculate the mass spectra for these tetraquark states. The X*(3860 ) may be either an isoscalar tetraquark state or χc 0(2 P ). If the X*(3860 ) is a tetraquark candidate, our results prefer the 0++ option over the 2++ one. The X (4160 ) may be classified as either the scalar or tensor q c q ¯c ¯ tetraquark state, while the X (3915 ) favors a 0++ q c q ¯c ¯ or s c s ¯c ¯ tetraquark assignment over the tensor one. The X (4350 ) cannot be interpreted as a s c s ¯c ¯ tetraquark with either JP C=0++ or 2++.

Synthesis and vibrational spectra of cooper(II) and erbium(III) complexes with 2-diazo[2'-(oxymethyldiphenylphosphinyl)phenyl]-4-tert-butylphenol (HL) - [CuL2]·2H2O and Er(NO3)3·2HL·2H2O. Crystal structure of [CuL2]·2H2O